| 1. |
- Antonio Ribeiro, Luiz, et al.
(författare)
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Polaron stability in molecular semiconductors: theoretical insight into the impact of the temperature, electric field and the system dimensionality
- 2015
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Ingår i: Physical Chemistry, Chemical Physics - PCCP. - : Royal Society of Chemistry. - 1463-9076 .- 1463-9084. ; 17:14, s. 8973-8982
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Tidskriftsartikel (refereegranskat)abstract
- A semi-empirical Holstein-Peierls model is used to study the temperature effects on the polaron stability in organic semiconductors at a molecular scale. The approach takes into account both intra- and intermolecular electron-lattice interactions and is aimed at describing charge transport in the system. Particularly, we present a systematic numerical investigation to characterize the influence of both temperature and electric field on the stability as well as mobility of the polaron. It is found that the parameter space for which the polaron is dynamically stable is quite limited and the variations in some of these parameters strongly depend on the temperature. The electric field can play a role in further localizing the charge causing a compression of the lattice distortions associated with the polaron, increasing thereby its stability, up to a field strength of approximately 2.0 mV angstrom(-1). Considering field strengths higher than this critical value, the polaron is annihilated spreading charge through the lattice. Furthermore, we have studied the polaron mobility as a function of the anisotropy of the system, going from a one-dimensional system via a highly anisotropic two-dimensional system to a uniform two-dimensional system. There is a clearly observed mobility edge for the polaron; it exhibits a high mobility in the one-dimensional system but as the coupling in the second dimension is turned on the polaron slows down and becomes immobile in the uniform system. The results provided by this transport mechanism are in good agreement with experimental observations and may provide guidance to improve the charge transport in organic optoelectronic devices.
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| 2. |
- Arpa Gonzalez, Enrique Manuel, et al.
(författare)
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A Proof-of-Principle Design for Through-Space Transmission of Unidirectional Rotary Motion by Molecular Photogears
- 2023
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Ingår i: Chemistry - A European Journal. - : WILEY-V C H VERLAG GMBH. - 0947-6539 .- 1521-3765.
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Tidskriftsartikel (refereegranskat)abstract
- The construction of molecular photogears that can achieve through-space transmission of the unidirectional double-bond rotary motion of light-driven molecular motors onto a remote single-bond axis is a formidable challenge in the field of artificial molecular machines. Here, we present a proof-of-principle design of such photogears that is based on the possibility of using stereogenic substituents to control both the relative stabilities of two helical forms of the photogear and the double-bond photoisomerization reaction that connects them. The potential of the design was verified by quantum-chemical modeling through which photogearing was found to be a favorable process compared to free-standing single-bond rotation ("slippage"). Overall, our study unveils a surprisingly simple approach to realizing unidirectional photogearing. A stereochemical approach to transmitting the directional double-bond rotary motion of light-driven molecular motors through space onto a remote single-bond axis is put forth and successfully tested by means of quantum-chemical modeling. A key result in the assessment of the approach is that the desired photogearing process is favorable compared to the undesired, free-standing single-bond rotation process ("slippage") with which it competes.**image
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| 3. |
- Arpa Gonzalez, Enrique Manuel, et al.
(författare)
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Photochemical formation of the elusive Dewar isomers of aromatic systems: why are substituted azaborines different?
- 2024
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Ingår i: Physical Chemistry, Chemical Physics - PCCP. - : ROYAL SOC CHEMISTRY. - 1463-9076 .- 1463-9084.
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Tidskriftsartikel (refereegranskat)abstract
- Photochemical reactions enabling efficient transformation of aromatic systems into energetic but stable non-aromatic isomers have a long history in organic chemistry. One recently discovered reaction in this realm is that where derivatives of 1,2-azaborine, a compound isoelectronic with benzene in which two adjacent C atoms are replaced by B and N atoms, form the non-hexagon Dewar isomer. Here, we report quantum-chemical calculations that explain both why 1,2-azaborine is intrinsically more reactive toward Dewar formation than benzene, and how suitable substitutions at the B and N atoms are able to increase the corresponding quantum yield. We find that Dewar formation from 1,2-azaborine is favored by a pronounced driving force that benzene lacks, and that a large improvement in quantum yield arises when the reaction of substituted 1,2-azaborines proceeds without involvement of an intermediary ground-state species. Overall, we report new insights into making photochemical use of the Dewar isomers of aromatic compounds. Quantum-chemical calculations combined with molecular-dynamics simulations reveal mechanisms for improving the quantum yields by which aromatic compounds form their non-aromatic Dewar isomers, with potential implications in solar-energy storage.
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| 4. |
- Barta, P., et al.
(författare)
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Temperature evolution of the electronic band structure of the undoped and doped regioregular analog of poly(3â€alkylthiophenes) : A spectroscopic and theoretical study
- 1994
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Ingår i: Journal of Chemical Physics. - : American Institute of Physics (AIP). - 0021-9606 .- 1089-7690. ; 100:2, s. 1731-1741
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Tidskriftsartikel (refereegranskat)abstract
- The undoped and ferric chloride p‐doped ‘‘head‐to‐head’’ ‘‘tail‐to‐tail’’ analog of poly(3‐decylthiophene) obtained from substituted bithiophenes, i.e., poly(4,4’didecyl‐2,2’bithiophene)‐PDDBT has been investigated. The samples were studied by means of ultraviolet photoelectron spectroscopy,optical absorption measurements, and polymerbands structure calculations. Experiments were carried out at different temperatures between 100 °C and −180 °C. The results indicate that PDDBT is nonplanar in the undoped state. No temperature effects have been observed in the π‐electron properties. In the doped state, however, lowering of the temperature results in an increase of the system planarity that modifies the electronic band structure. This effect has been shown to be fully reversible with temperature.
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| 5. |
- Baughman, R.H., et al.
(författare)
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Negative Poisson's ratios for extreme states of matter
- 2000
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Ingår i: Science. - : American Association for the Advancement of Science (AAAS). - 0036-8075 .- 1095-9203. ; 288:5473, s. 2018-2022
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Tidskriftsartikel (refereegranskat)abstract
- Negative Poisson's ratios are predicted for body-centered-cubic phases that likely exist in white dwarf cores and neutron star outer crusts, as well as those found for vacuumlike ion crystals, plasma dust crystals, and colloidal crystals (including certain virus crystals). The existence of this counterintuitive property, which means that a material laterally expands when stretched, is experimentally demonstrated for very low density crystals of trapped ions. At very high densities, the large predicted negative and positive Poisson's ratios might be important for understanding the asteroseismology of neutron stars and white dwarfs and the effect of stellar stresses on nuclear reaction rates. Giant Poisson's ratios are both predicted and observed for highly strained coulombic photonic crystals, suggesting possible applications of large, tunable Poisson's ratios for photonic crystal devices.
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| 6. |
- Berggren, Magnus, et al.
(författare)
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Controlling inter-chain and intra-chain excitations of a poly(thiophene) derivative in thin films
- 1999
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Ingår i: Chemical Physics Letters. - : Elsevier. - 0009-2614 .- 1873-4448. ; 304:1-2, s. 84-90
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Tidskriftsartikel (refereegranskat)abstract
- The decay of photoexcitations in polythiophene chains has been studied in solid solutions of the polymer from room temperature to 4 K. A strong blue shift of the emission spectrum is observed in the polymer blend, as compared to the homopolymer. Dispersion of the polythiophene suppresses the non-radiative processes, which are suggested to be correlated to close contacts of polymer chains. Quantum chemistry modeling of the excited state distributed on two chains corroborate this conclusion.
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| 7. |
- Björk, Jonas, et al.
(författare)
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Adsorption of large hydrocarbons on coinage metals : a van der Waals density functional study
- 2014
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Ingår i: ChemPhysChem. - : Wiley-VCH Verlagsgesellschaft. - 1439-4235 .- 1439-7641. ; 15:13, s. 2851-2858
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Tidskriftsartikel (refereegranskat)abstract
- The adsorption of organic molecules onto the close-packed facets of coinage metals is studied, and how accurately adsorption heights can be described by using recent advances of the van der Waals density functional (vdWDF), with optPBE/vdWDF, optB86b/vdWDF, vdWDF2, and rev/vdWDF2 functionals is illustrated. The adsorption of two prototypical aromatic hydrocarbons is investigated, and the calculated adsorption heights are compared to experimental literature values from normal incident X-ray standing wave absorption and a state-of-the-art semi-empirical method. It is shown that both the optB86b/vdWDF and rev/vdWDF2 functionals describe adsorption heights with an accuracy of 0.1 Å, compared to experimental values, and are concluded as reliable methods of choice for related systems.
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| 8. |
- Björk, Jonas, et al.
(författare)
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Mechanisms of halogen-based covalent self-assembly on metal surfaces
- 2013
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Ingår i: Journal of the American Chemical Society. - : American Chemical Society (ACS). - 0002-7863 .- 1520-5126. ; 135:15, s. 5768-5775
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Tidskriftsartikel (refereegranskat)abstract
- We computationally study the reaction mechanisms of halogen-based covalent self-assembly, a major route for synthesizing molecular nanostructures and nanographenes on surfaces. Focusing on biphenyl as a small model system, we describe the dehalogenation, recombination, and diffusion processes. The kinetics of the different processes are also investigated, in particular how diffusion and coupling barriers affect recombination rates. Trends across the periodic table are derived from three commonly used close-packed (111) surfaces (Cu, Ag, and Au) and two halogens (Br and I). We show that the halogen atoms can poison the surface, thus hindering long-range ordering of the self-assembled structures. Finally, we present core-level shifts of the relevant carbon and halogen atoms, to provide reference data for reliably detecting self-assembly without the need for atomic-resolution scanning tunneling microscopy.
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| 9. |
- Björk, Jonas, et al.
(författare)
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Unraveling the Mechanism of the Covalent Coupling Between Terminal Alkynes on a Noble Metal
- 2014
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Ingår i: The Journal of Physical Chemistry C. - : American Chemical Society (ACS). - 1932-7447 .- 1932-7455. ; 118:6, s. 3181-3187
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Tidskriftsartikel (refereegranskat)abstract
- The mechanism of the newly reported route for surface-assisted covalent coupling of terminal alkynes on Ag(111) is unraveled by density functional theory based transition state calculations. We illustrate that the reaction path is fundamentally different from the classical coupling schemes in wet chemistry. It is initiated by the covalent coupling between two molecules instead of single-molecule dehydrogenation. The silver substrate is found to play an important role stabilizing the intermediate species by chemical bonds, although it is hardly active electronically in the actual coupling step. The dimer intermediate is concluded to undergo two subsequent dehydrogenation processes expected to be rate-limiting according to the comparatively large barriers, which origin is discussed.
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| 10. |
- Björk, Jonas, et al.
(författare)
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Zipping Up: Cooperativity Drives the Synthesis of Graphene Nanoribbons
- 2011
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Ingår i: Journal of the American Chemical Society. - : American Chemical Society. - 0002-7863 .- 1520-5126. ; 133:38, s. 14884-14887
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Tidskriftsartikel (refereegranskat)abstract
- We investigate the cooperative effects controlling the synthesis of a graphene nanoribbon on the Au(111) surface starting from an anthracene polymer using density functional calculations including van der Waals interactions. We focus on the high-temperature cyclodehydrogenation step of the reaction and find that the reaction proceeds by simultaneously transferring two H-atoms from the anthracene units to the Au surface, leaving behind a C C bond in the process. This step is significantly more favorable than the three other potential reaction paths. Moreover, we find that successive dehydrogenations proceed from one end of the polyanthracene and propagate step-by-step through the polymer in a domino-like fashion.
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| 11. |
- Brede, Jens, et al.
(författare)
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Dynamics of molecular self-ordering in tetraphenyl porphyrin monolayers on metallic substrates
- 2009
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Ingår i: NANOTECHNOLOGY. - : IOP Publishing. - 0957-4484 .- 1361-6528. ; 20:27, s. 275602-
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Tidskriftsartikel (refereegranskat)abstract
- A molecular model system of tetraphenyl porphyrins (TPP) adsorbed on metallic substrates is systematically investigated within a joint scanning tunnelling microscopy/molecular modelling approach. The molecular conformation of TPP molecules, their adsorption on a gold surface and the growth of highly ordered TPP islands are modelled with a combination of density functional theory and dynamic force field methods. The results indicate a subtle interplay between different contributions. The molecule-substrate interaction causes a bending of the porphyrin core which also determines the relative orientations of phenyl legs attached to the core. A major consequence of this is a characteristic (and energetically most favourable) arrangement of molecules within self-assembled molecular clusters; the phenyl legs of adjacent molecules are not aligned parallel to each other (often denoted as pi-pi stacking) but perpendicularly in a T-shaped arrangement. The results of the simulations are fully consistent with the scanning tunnelling microscopy observations, in terms of the symmetries of individual molecules, orientation and relative alignment of molecules in the self-assembled clusters.
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| 12. |
- Broitman, E, et al.
(författare)
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Water adsorption on fullerene-like carbon nitride overcoats
- 2008
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Ingår i: Thin Solid Films. - : Elsevier BV. - 0040-6090 .- 1879-2731. ; 517:3, s. 1106-1110
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Tidskriftsartikel (refereegranskat)abstract
- Humidity influences the tribological performance of the head-disk interface in magnetic data storage devices. In this work we compare the uptake of water of amorphous carbon nitride (a-CNx) films, widely used as protective overcoats in computer disk drive systems, with fullerene-like carbon nitride (FL-CNx) and amorphous carbon (a-C) films. Films with thickness in the range 10-300 run were deposited on quartz crystal substrates by reactive DC magnetron sputtering. A quartz crystal microbalance placed in a vacuum chamber was used to measure the water adsorption. Electron paramagnetic resonance (EPR) has been used to correlate water adsorption with film microstructure and surface defects (dangling bonds). Measurements indicate that the amount of adsorbed water is highest for the pure a-C films and that the FL-CNx films adsorbed less than a-CNx. EPR data correlate the lower water adsorption on FL-CNx films with a possible lack of dangling bonds on the film surface. To provide additional insight into the atomic structure of defects in the FL-CNx, a-CNx and a-C compounds, we performed first-principles calculations within the framework of Density Functional Theory. Emphasis was put on the energy cost for formation of vacancy defects and dangling bonds in relaxed systems. Cohesive energy comparison reveals that the energy cost formation for dangling bonds in different configurations is considerably higher in FL-CNx than for the amorphous films. These simulations thus confirm the experimental results showing that dangling bonds are much less likely in FL-CNx than in a-CNx and a-C films.
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| 13. |
- Broitman, E., et al.
(författare)
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Water adsorption on phosphorous-carbide thin films
- 2009
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Ingår i: Surface & Coatings Technology. - : Elsevier BV. - 0257-8972 .- 1879-3347. ; 204:6-7, s. 1035-1039
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Tidskriftsartikel (refereegranskat)abstract
- Amorphous phosphorous-carbide films have been considered as a new tribological coating material with unique electrical properties. However, such CPx films have not found practical use until now because they tend to oxidize/hydrolyze rapidly when in contact with air. Recently, we demonstrated that CPx thin films with a fullerene-like structure can be deposited by magnetron sputtering, whereby the structural incorporation of P atoms induces the formation of strongly bent and inter-linked graphene planes. Here, we compare the uptake of water in fullerene-like phosphorous-carbide (FL-CPx) thin films with that in amorphous phosphorous-carbide (a-CPx), and amorphous carbon (a-C) thin films. Films of each material were deposited on quartz crystal substrates by reactive DC magnetron sputtering to a thickness in the range 100-300 nm. The film microstructure was characterized by X-ray photoelectron spectroscopy, and high resolution transmission electron microscopy. A quartz crystal microbalance placed in a vacuum chamber was used to measure their water adsorption. Measurements indicate that FL-CPx films adsorbed less water than the a-CPx and a-C ones. To provide additional insight into the atomic structure of defects in the FL-CPx and a-CPx compounds, we performed first-principles calculations within the framework of density functional theory. Cohesive energy comparison reveals that the energy cost formation for dangling bonds in different configurations is considerably higher in FL-CPx than for the amorphous films. Thus, the modeling confirms the experimental results that dangling bonds are less likely in FL-CPx than in a-CPx and a-C films.
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| 14. |
- Böhlin, Johan, et al.
(författare)
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Effect of dynamic disorder on charge transport along a pentacene chain
- 2011
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - : American Physical Society. - 1098-0121 .- 1550-235X. ; 83:8, s. 085209-
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Tidskriftsartikel (refereegranskat)abstract
- The lattice equation of motion and a numerical solution of the time-dependent Schrodinger equation provide us with amicroscopic picture of charge transport in highly ordered molecular crystals. We have chosen the pentacene single crystal as a model system, and we study charge transport as a function of phonon-mode time-dependent fluctuations in the intermolecular electron transfer integral. For comparison, we include similar fluctuations also in the intramolecular potentials. The variance in these energy quantities is closely related to the temperature of the system. The pentacene system is shown to be very sensitive to fluctuation in the intermolecular transfer integral, revealing a transition from adiabatic to nonadiabatic polaron transport for increasing temperatures. The extension of the polaron at temperatures above 200 K is limited by the electron localization length rather than the interplay between the electron transfer integral and the electron-phonon coupling strength.
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| 15. |
- Böhlin, Johan, et al.
(författare)
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Electronic structure calculations of the phenalenyl-based neutral radical conductor bis(9-cyclohexylimino-1-phenalenyl) boron
- 2006
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 74:15
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Tidskriftsartikel (refereegranskat)abstract
- The solid state of free radicals of bis(9-cyclohexylimino-1-oxyphenalenyl) boron is one of few neutral molecular systems which exhibit high conductivity at room temperature. The system is crystalline but highly anistotropic. We have performed band structure calculations based on the density functional theory on this system. It is evident from these studies that the system is quasi-one-dimensional with strong intermolecular interactions along one crystal direction. The bandwidth is 0.424 eV along this direction as compared to 0.055 eV perpendicular to it. Despite the quasi-one-dimensional character of the system, no signature of a Peierls distortion towards a dimerized state is observed. We argue that this is due to the fact that the Fermi energy lies slightly below the middle of the conduction band. In this case the electronic driving force for the distortion to occur is weakened and overcome by the restoring force of the lattice. Also the optical properties of the system have been investigated and the origin of the low lying excitations in the system has been clarified.
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| 16. |
- Dannetun, Per, et al.
(författare)
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New Results on Metal-Polymer Interfaces
- 1993
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Ingår i: Molecular Crystals and Liquid Crystals. - : Taylor & Francis. - 1542-1406 .- 1563-5287. ; 228:1, s. 43-48
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Tidskriftsartikel (refereegranskat)abstract
- New results on studies of the early stages of formation of the aluminum-poly(p-phenylenevinylene) interface are presented.
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| 17. |
- Dannetun, Per, et al.
(författare)
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Proceedings of the International Conference on Science and Technology of Synthetic Metals The chemical and electronic structure of the interface between aluminum and conjugated polymers or molecules
- 1993
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Ingår i: Synthetic metals. - : Elsevier. - 0379-6779 .- 1879-3290. ; 55:1, s. 212-217
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Tidskriftsartikel (refereegranskat)abstract
- The interaction between aluminum and α-ω-diphenyltetradecaheptaenee (DP7), α-sexithienyl (6T), and poly(p-phenylenevinylene) (PPV), respectively have been studied using both X-ray Photoelectron Spectroscopy (XPS) and Ultraviolet Photoelectron Spectroscopy (UPS). The UPS valence band spectra, are interpreted with the help of quantum chemical calculations based upon Modified Neglect of Diatomic Overlap (MNDO), Valence Effective Hamitonian (VEH) and ab initio Hartree-Fock methods. DP7 is a model molecule for polyacetylene, while 6T is a model molecule (an oligomer) of polythiophene. The results indicate that aluminum reacts strongly with the surfaces of all of the materials studied. The π-electronic structure of each material was strongly modified. Furthermore, aluminum reacts preferentially with the polyene partof DP7, with the vinylene part of PPV, and with the α-carbons of the thiophene nits of 6T.
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| 18. |
- Dannetun, Per, et al.
(författare)
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Reactions of low work function metals Na, Al, and Ca on α,ω-€diphenyltetradecaheptaene. Implications for metal/polymer interfaces
- 1994
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Ingår i: Journal of Chemical Physics. - : American Institute of Physics (AIP). - 0021-9606 .- 1089-7690. ; 100:9, s. 6765-6771
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Tidskriftsartikel (refereegranskat)abstract
- The interactions between different low work function metals aluminium,calcium and sodium, and α,ω‐diphenyltetradecaheptaene, a model molecule for certain conjugated polymers, have been investigated using both x‐ray photoelectron spectroscopy and ultraviolet photoelectron spectroscopy. The spectra are interpreted with the help of the results of quantum chemical calculations performed within the local spin density (LSD) approximation methodology. The metals are found to interact with the conjugated system in very different ways. Aluminium forms a covalent bond, which strongly modifies the π‐electronic structure of the conjugated molecule, while both the sodium and the calcium atoms act as doping agents, inducing new states in the otherwise forbidden bandgap. These new gap states can be viewed as a soliton–antisoliton pair for the Na/DP7 and a bipolaronic‐like defect for Ca/DP7.
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| 19. |
- Dannetun, Per, et al.
(författare)
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The chemical and electronic structure of the interface between aluminum and polythiophene semiconductors
- 1993
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Ingår i: Journal of Chemical Physics. - : American Institute of Physics (AIP). - 0021-9606 .- 1089-7690. ; 99:1, s. 664-672
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Tidskriftsartikel (refereegranskat)abstract
- We have investigated the chemical nature and the electronic structure of the interface between a low work function metal,aluminum, and a conjugated polymersemiconductor, polythiophene. We have studied the initial stages of the interface formation by depositing the metal onto the surface of a polymer film. Charge transfer processes between the metal and the polymer are analyzed using core‐level x‐ray photoelectron spectroscopy (XPS); the evolution upon metallization of the valence electronic levels directly related to the polymerelectronic structure is followed with ultraviolet photoelectron spectroscopy (UPS). With these techniques, we investigate the deposition of aluminum on two polythiophene systems (i) the alkyl‐substituted poly‐3‐octylthiophene and (ii) the α‐sexithiophene oligomer. The experimental data are compared to the results of a recent quantum chemical study on model systems consisting of thiophene oligomers (up to sexithiophene) interacting with a few Al atoms. The interaction of polythiophene with Al atoms is found to modify dramatically the structure of the conjugated backbone, as strong carbon–aluminum bonds are formed in the α positions of the thiophene rings. A large charge transfer takes place from the Al atoms to the polymer chain, and the upper π levels of the polymer are strongly affected. The metallization is contrasted to the doping of conjugated polymers with alkali metals
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| 20. |
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| 21. |
- Fauquet, C., et al.
(författare)
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Electronic structure of trimethylamine alane in the solid state
- 1995
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Ingår i: Chemical Physics Letters. - : Elsevier. - 0009-2614 .- 1873-4448. ; 235:5-6, s. 528-534
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Tidskriftsartikel (refereegranskat)abstract
- The chemical and electronic structure of ultrathin molecular films of trimethylamine alane (TMAA), condensed in UHV at − 100°C, have been studied in the solid state, using both X-ray and ultraviolet photoelectron spectroscopy. The results are analyzed with the help of quantum chemical calculations at the ab initio Hartree-Fock 6-31G∗ level. Based upon the good agreement between theory and experimental, it is determined that clean, oxygen-free, condensed molecular solid films consist of the 2:1 adduct of TMAA, which was previously uncertain. In addition, based upon the electronic structure results, it is clear that the mechanism of the photodecomposition of TMAA can be explained in terms of the wavefunction of electrons photoexcited into the first unoccupied molecular orbital.
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| 22. |
- Freitas, R R Q., et al.
(författare)
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Reactivity of adducts relevant to the deposition of hexagonal BN from first-principles calculations
- 2013
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Ingår i: Chemical Physics Letters. - : Elsevier. - 0009-2614 .- 1873-4448. ; 583, s. 119-124
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Tidskriftsartikel (refereegranskat)abstract
- First-principles calculations, which also implement the nudged elastic band (NEB) code, are performed to investigate (i) the stability of the (C2H5)(3)B:NH3 adduct formed by the initial precursor molecules triethylborane (C2H5)(3)B and ammonia NH3 in the metal-chemical-vapor-deposition (MOCVD) of hexagonal BN, and (ii) the energy barrier to the first ethane elimination through consistent unimolecular, ammonia-assisted, and adduct-assisted reaction pathways. Comparison is done with the reference case of the (CH3)(3)Al:NH3 adduct, notoriously known for its high degree of stability and reactivity, which determines an overall severe parasitic gas-phase chemical reaction mechanism in the deposition of AlN.
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| 23. |
- Friedlein, Rainer, et al.
(författare)
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High intercalation levels in lithium perylene stoichiometric compounds
- 2002
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Ingår i: Chemical Physics Letters. - 0009-2614 .- 1873-4448. ; 354:5-6, s. 389-394
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Tidskriftsartikel (refereegranskat)abstract
- Both amorphous and polycrystalline films of the aromatic hydrocarbon perylene are found to accept as high as one lithium per 3.3±0.1 carbon atoms. Phases composed of stoichiometric compounds with two, four and six lithium atoms per molecule are observed. The intercalation involves a substantial charge transfer from the lithium atoms to the molecules. Moreover, a high binding energy of the dopant-induced valence band electronic states is observed by photoelectron spectroscopy. Those observations suggest a high energy storage capacity for small- and medium-size aromatic hydrocarbons and their potential use in batteries. © 2002 Elsevier Science B.V. All rights reserved.
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| 24. |
- Furlan, Andrej, et al.
(författare)
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Fullerene–like CPx : A first–principles study of the relative stability of precursors and defect energetics during synthetic growth
- 2006
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Ingår i: Thin Solid Films. - : Elsevier BV. - 0040-6090 .- 1879-2731. ; 515:3, s. 1028-1032
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Tidskriftsartikel (refereegranskat)abstract
- Inherently nanostructured CPx compounds were studied by first-principles calculations. Geometry optimizations and cohesive energy comparisons show stability for C3P, C2P, C3P2, CP, and P4 (P2) species in isolated form as well as incorporated in graphene layers. The energy cost for structural defects, arising from the substitution of C for P and intercalation of P atoms in graphene, was also evaluated. We find a larger curvature of the graphene sheets and a higher density of cross-linkage sites in comparison to fullerene-like (FL) CNx, which is explained by differences in the bonding between P and N. Thus, the computational results extend the scope of fullerene-like thin film materials with FL-CPx and provide insights for its structural properties.
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| 25. |
- Furlan, Andrej, 1974-, et al.
(författare)
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Synthesis of phosphorus-carbide thin films by magnetron sputtering
- 2008
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Ingår i: physica status solidi (RRL) - Rapid Research Letters. - : Wiley InterScience. - 1862-6254. ; 2:4, s. 191-193
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Tidskriftsartikel (refereegranskat)abstract
- Phosphorus-carbide, CPx (0.025≤x≤0.1) thin films have beensynthesized by magnetron sputtering from pressed graphite-phosphorustargets. The films were characterized by X-ray photoelectron spectroscopy,transmission electron microscopy and diffraction, andnanoindentation. CP0.02 exhibits C-P bonding in an amorphous structure with elements of curved grapheneplanes, yielding a material with unique short range order. These features are consistent with what has been predicted by our results of theoreticallymodeled synthetic growth of CPx. The films are mechanicallyresilient with hardness up to 24 GPa and elastic recovery upto 72%.
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