| 1. |
- Banerjee, Debapriya, et al.
(författare)
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Spectroscopic and DFT studies on 6-Aminophenanthridine and its derivatives provide insights in their activity towards ribosomal RNA
- 2014
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Ingår i: Biochimie. - : Elsevier BV. - 0300-9084 .- 1638-6183. ; 97, s. 194-199
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Tidskriftsartikel (refereegranskat)abstract
- 6-Aminophenanthridine (6AP), a plant alkaloid possessing antiprion activity, inhibits ribosomal RNA dependent protein folding activity of the ribosome (referred as PFAR). We have compared 6AP and its three derivatives 6AP8Cl, 6AP8CF3 and 6APi for their activity in inhibition of PFAR. Since PFAR inhibition requires 6AP and its derivatives to bind to the ribosomal RNA (rRNA), we have measured the binding affinity of these molecules to domain V of 23S rRNA using fluorescence spectroscopy. Our results show that similar to the antiprion activity, both the inhibition of PFAR and the affinity towards rRNA follow the order 6AP8CF3 > 6AP8Cl > 6AP, while 6APi is totally inactive. To have a molecular insight for the difference in activity despite similarities in structure, we have calculated the nucleus independent chemical shift using first principles density functional theory. The result suggests that the deviation of planarity in 6APi and steric hindrance from its bulky side chain are the probable reasons which prevent it from interacting with rRNA. Finally, we suggest a probable mode of action of 6AP, 6AP8CF3 and 6AP8Cl towards rRNA.
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| 2. |
- Vovusha, Hakkim, et al.
(författare)
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Binding Characteristics of Anticancer Drug Doxorubicin with Two-Dimensional Graphene and Graphene Oxide : Insights from Density Functional Theory Calculations and Fluorescence Spectroscopy
- 2018
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Ingår i: The Journal of Physical Chemistry C. - : AMER CHEMICAL SOC. - 1932-7447 .- 1932-7455. ; 122:36, s. 21031-21038
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Tidskriftsartikel (refereegranskat)abstract
- There has been a perpetual interest in identifying suitable nano-carriers for drug delivery. In this regard, graphene-based two-dimensional materials have been proposed and demonstrated as drug carriers. In this paper, we have investigated the adsorption characteristics of a widely used anticancer drug, doxorubicin (DOX), on graphene (G) and graphene oxide (GO) by density functional theory calculations and fluorescence and X-ray photoelectron spectroscopies. From the calculated structural and electronic properties, we have concluded that G is a better binder of DOX compared to GO, which is also supported by our fluorescence measurements. The binding of DOX to G is mainly based on strong pi-pi stacking interactions. Consistent with this result, we also found that the sp(2) regions of GO interact with DOX stronger than the sp(3) regions attached with the functional groups; the binding is characterized by pi-pi and hydrogen-bonding interactions, respectively.
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| 3. |
- Vovusha, Hakkim, et al.
(författare)
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Electronic structure and spectroscopic properties of 6-aminophenanthridine and its derivatives : Insights from density functional theory
- 2015
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Ingår i: International Journal of Quantum Chemistry. - : Wiley. - 0020-7608 .- 1097-461X. ; 115:13, s. 846-852
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Tidskriftsartikel (refereegranskat)abstract
- 6-Aminophenanthridine (6AP) and its derivatives show important biological activities as antiprion compounds and inhibitors of the protein folding activity of the ribosome. Both of these activities depend on the RNA binding property of these compounds, which has been recently characterized by fluorescence spectroscopy. Hence, fundamental insights into the photophysical properties of 6AP compounds are highly important to understand their biological activities. In this work, we have calculated electronic structures and optical properties of 6AP and its three derivatives 6AP8CF(3), 6AP8Cl, and 6APi by density functional theory (DFT) and time-dependent density functional theory (TDDFT). Our calculated spectra show a good agreement with the experimental absorption and fluorescence spectra, and thus, provide deep insights into the optical properties of the compounds. Furthermore, comparing the results obtained with four different hybrid functionals, we demonstrate that the accuracy of the functionals varies in the order B3LYP>PBE0>M062X>M06HF.
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| 4. |
- Vovusha, Hakkim, et al.
(författare)
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Interaction of Nucleobases and Aromatic Amino Acids with Graphene Oxide and Graphene Flakes
- 2013
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Ingår i: The Journal of Physical Chemistry Letters. - : American Chemical Society (ACS). - 1948-7185. ; 4:21, s. 3710-3718
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Tidskriftsartikel (refereegranskat)abstract
- In this work, we have studied interactions of nucleobases and aromatic amino acids with graphene (G) and graphene oxide (GO) flakes by ab initio density functional theory (DFT). It is evident from the results that GO complexes are stabilized by hydrogen bonding interactions whereas G complexes are stabilized by pi-pi interactions, leading to enhanced binding energies for GO complexes compared to G complexes. Moreover, time-dependent DFT (TD-DFT) calculations for the optical properties reveal that the GO nanoflakes and GO-nucleobase composite absorb visible light in the range of 400-700 nm, which may be useful for light-emitting devices. The insights obtained from our study will be useful to understand the role of GO flakes as carriers in targeted drug delivery and biosensors.
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| 5. |
- Akansel, Serkan, et al.
(författare)
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Enhanced Gilbert damping in Re-doped FeCo films : Combined experimental and theoretical study
- 2019
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Ingår i: Physical Review B. - 2469-9950 .- 2469-9969. ; 99:17
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Tidskriftsartikel (refereegranskat)abstract
- The effects of rhenium doping in the range 0-10 at.% on the static and dynamic magnetic properties of Fe65Co35 thin films have been studied experimentally as well as with first-principles electronic structure calculations focusing on the change of the saturation magnetization (M-s) and the Gilbert damping parameter (alpha). Both experimental and theoretical results show that M-s decreases with increasing Re-doping level, while at the same time alpha increases. The experimental low temperature saturation magnetic induction exhibits a 29% decrease, from 2.31 to 1.64 T, in the investigated doping concentration range, which is more than predicted by the theoretical calculations. The room temperature value of the damping parameter obtained from ferromagnetic resonance measurements, correcting for extrinsic contributions to the damping, is for the undoped sample 2.1 x 10(-3), which is close to the theoretically calculated Gilbert damping parameter. With 10 at.% Re doping, the damping parameter increases to 7.8 x 10(-3), which is in good agreement with the theoretical value of 7.3 x 10(-3). The increase in damping parameter with Re doping is explained by the increase in the density of states at the Fermi level, mostly contributed by the spin-up channel of Re. Moreover, both experimental and theoretical values for the damping parameter weakly decrease with decreasing temperature.
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| 6. |
- Akansel, Serkan, et al.
(författare)
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Enhanched Gilbert Damping in Re doped FeCo Films : A combined experimental and theoretical study
-
Annan publikation (övrigt vetenskapligt/konstnärligt)abstract
- The effects of rhenium doping in the range 0 – 10 at% on the static and dynamic magnetic properties of Fe65Co35 thin films have been studied experimentally as well as with first principles electronic structure calculations focussing on the change of the saturation magnetization (Ms ) and the Gilbert damping parameter (α ). Both experimental and theoretical results show that Ms decreases with increasing Re doping level, while at the same time α increases. The experimental low temperature saturation magnetic induction exhibits a 29% decrease, from 2.31T to 1.64T, in the investigated doping concentration range, which is more than predicted by the theoretical calculations. The room temperature value of the damping parameter obtained from ferromagnetic resonance measurements, correcting for extrinsic contributions to the damping, is for the undoped sample 2.7X103, which is close to the Gilbert damping parameter extracted from the theoretical calculations. The room temperature experimental value for the damping parameter increases to 9X103 when doping with 10 at% Re; the corresponding increase of the Gilbert damping parameter obtained from theoretical calculations is 7.3X103. Both experimental and theoretical values for the damping parameter weakly decrease with decreasing temperature.
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| 7. |
- Alam, Aftab, et al.
(författare)
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Effect of disorder on the electronic properties of graphene : A theoretical approach
- 2012
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 86:8, s. 085454-
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Tidskriftsartikel (refereegranskat)abstract
- In order to manipulate the properties of graphene, it is very important to understand the electronic structure in the presence of disorder. We investigate, within a tight-binding description, the effects of disorder in the on-site (diagonal disorder) term in the Hamiltonian as well as in the hopping integral (off-diagonal disorder) on the electronic dispersion and density of states by the augmented space recursion method. Extrinsic off-diagonal disorder is shown to have dramatic effects on the two-dimensional (2D) Dirac cone, including asymmetries in the band structures as well as the presence of discontinuous bands (because of resonances) in certain limits. Disorder-induced broadening, related to the scattering length (or lifetime) of Bloch electrons, is modified significantly with increasing strength of disorder. We propose that our methodology is suitable for the study of the effects of disorder in other 2D materials, such as a boron nitride monolayer.
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| 8. |
- Ali, Ehesan, et al.
(författare)
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Tuning the Magnetic Interaction between Manganese Porphyrins and Ferromagnetic Co Substrate through Dedicated Control of the Adsorption
- 2009
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Ingår i: The Journal of Physical Chemistry C. - : American Chemical Society (ACS). - 1932-7447 .- 1932-7455. ; 113:32, s. 14381-14383
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Tidskriftsartikel (refereegranskat)abstract
- We report, on the basis of density-functional theory+U (DFT+U) calculations that metalloporphyrins can adsorb on ferromagnetic metal surfaces in two distinct configurations. Two separate adsorption minima are obtained for manganese porphyrin (MnP) on Co from our DFT+U total energy calculations, which correspond to strong and weak adsorption strengths, respectively. By steering the nature of adsorption, we find that distinct chemical interactions as well as magnetic exchange interactions between the metalloporphyrin and the metal surface can be realized. We furthermore show that a switching of the MnP molecule's spin state can occur even for the weakly adsorbed case. This new discovery opens up prospects for engineering the chemical and magnetic exchange interaction in new functionalized spintronic materials.
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| 9. |
- Ali, Md. Ehesan, et al.
(författare)
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Electronic Structure, Spin-States, and Spin-Crossover Reaction of Heme-Related Fe-Porphyrins : A Theoretical Perspective
- 2012
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Ingår i: Journal of Physical Chemistry B. - : American Chemical Society (ACS). - 1520-6106 .- 1520-5207. ; 116:20, s. 5849-5859
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Tidskriftsartikel (refereegranskat)abstract
- The electronic structures, spin-states, and geometrical parameters of tetra-, penta-, and hexa-coordinated iron-porphyrins are investigated applying density functional theory (DFT) based calculations, utilizing the plane-wave pseudopotential as well as localized basis set approaches. The splitting of the spin multiplet energies are investigated applying various functionals including recently developed hybrid meta-GGA (M06 family) functionals. Almost all of the hybrid functionals accurately reproduce the experimental ground state spins of the investigated Fe-porphyrins. However, the energetic ordering of the spin-states and the energies between them are still an issue. The widely used B3LYP provides consistent results for all chosen systems. The GGA+U functionals are found to be equally competent. After assessing the performance of various functionals in spin-state calculations, the potential energy surfaces of the oxygen binding process by heme is investigated. This reveals a "double spin-crossover" feature for the lowest energy reaction path that is consistent with previous CASPT2 calculations but predicting a lowest energy singlet state. The calculations have hence captured the spin-crossover as well as spin-flip processes. These are driven by the intra-atomic orbital polarization on the central metal atom due to the atomic and orbitals rearrangements. The nature of the chemical bonding and a molecular orbital analysis are also performed for the geometrically simple but electronic structurally complicated system tetra-coordinated planar Fe porphyrin in comparison to the penta-coordinated systems. This analysis explains the observed paradoxical appearance of certain peaks in the local density of states (DOS).
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| 10. |
- Amft, Martin, et al.
(författare)
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First-principles calculations of optical and magneto-optical properties of Ga1-xMnxAs and MnAs
- 2009
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Ingår i: Physica. B, Condensed matter. - : Elsevier BV. - 0921-4526 .- 1873-2135. ; 404:20, s. 3782-3788
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Tidskriftsartikel (refereegranskat)abstract
- We present a first-principles density-functional investigation of the optical and magneto-optical properties of MnGa1-xAs (with x = 0,0.0625, and 1) systems. Our calculated dielectric function, magneto-optical Kerr effect, and magnetic circular dichroism spectra agree reasonably well with existing experimental results. A comparison of the optical and magneto-optical spectra of MnAs in the naturally occurring hexagonal phase and in the cubic zinc-blende structure is made. The differences in the spectral properties of these two phases could aid detection of MnAs in the zinc-blende structure. (C) 2009 Elsevier B.V. All rights reserved.
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| 11. |
- Amft, Martin, et al.
(författare)
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Small gold clusters on graphene, their mobility and clustering : a DFT study
- 2011
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Ingår i: Physical Review B Condensed Matter. - : IOP Publishing. - 0163-1829 .- 1095-3795. ; 23:20, s. 205301-
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Tidskriftsartikel (refereegranskat)abstract
- Motivated by the experimentally observed high mobility of gold atoms on graphene and their tendency to form nanometer-sized clusters, we present a density functional theory study of the ground state structures of small gold clusters on graphene, their mobility and clustering. Our detailed analysis of the electronic structures identifies the opportunity to form strong gold-gold bonds and the graphene-mediated interaction of the pre-adsorbed fragments as the driving forces behind gold's tendency to aggregate on graphene. While clusters containing up to three gold atoms have one unambiguous ground state structure, both gas phase isomers of a cluster with four gold atoms can be found on graphene. In the gas phase the diamond-shaped Au-4(D) cluster is the ground state structure, whereas the Y-shaped Au-4(Y) becomes the actual ground state when adsorbed on graphene. As we show, both clusters can be produced on graphene by two distinct clustering processes. We also studied in detail the stepwise formation of a gold dimer out of two pre-adsorbed adatoms, as well as the formation of Au-3. All reactions are exothermic and no further activation barriers, apart from the diffusion barriers, were found. The diffusion barriers of all studied clusters range from 4 to 36 meV only, and are substantially exceeded by the adsorption energies of -0.1 to -0.59 eV. This explains the high mobility of Au1-4 on graphene along the C-C bonds.
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| 12. |
- Amombo Noa, Francoise M., et al.
(författare)
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A Hexagon Based Mn(II) Rod Metal-Organic Framework – Structure, SF6 Gas Sorption, Magnetism and Electrochemistry
- 2023
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Ingår i: Chemical Communications. - : Royal Society of Chemistry. - 1359-7345 .- 1364-548X.
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Tidskriftsartikel (refereegranskat)abstract
- A manganese(II) metal-organic framework based on the hexatopic hexakis(4-carboxyphenyl)benzene, cpb6-: [Mn3(cpb)(dmf)3], was solvothermally prepared showing a Langmuir area of 438 m2/g, rapid uptake of sulfur hexafluoride (SF6) as well as electrochemical and magnetic properties, while single crystal diffraction reveals an unusual rod-MOF topology.
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| 13. |
- Amombo Noa, Francoise Mystere, 1988, et al.
(författare)
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A hexagon based Mn(ii) rod metal-organic framework - structure, SF 6 gas sorption, magnetism and electrochemistry
- 2023
-
Ingår i: Chemical Communications. - : Royal Society of Chemistry (RSC). - 1364-548X .- 1359-7345. ; 59:15, s. 2106-2109
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Tidskriftsartikel (refereegranskat)abstract
- A manganese(ii) metal-organic framework based on the hexatopic hexakis(4-carboxyphenyl)benzene, cpb6−: [Mn3(cpb)(dmf)3], was solvothermally prepared showing a Langmuir area of 438 m2 g−1, rapid uptake of sulfur hexafluoride (SF6) as well as electrochemical and magnetic properties, while single crystal diffraction reveals an unusual rod-MOF topology.
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| 14. |
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| 15. |
- Andersson, Gabriella, et al.
(författare)
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Perpendicular magnetocrystalline anisotropy in tetragonally distorted Fe-Co alloys
- 2006
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Ingår i: Physical Review Letters. - 0031-9007 .- 1079-7114. ; 96:3
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Tidskriftsartikel (refereegranskat)abstract
- We report on the experimental realization of tetragonal Fe-Co alloys as a constituent of Fe(0.36)Co(0.64)/Pt superlattices with huge perpendicular magnetocrystalline anisotropy energy, reaching 210 mu eV/atom, and a saturation magnetization of 2.5 mu(B)/atom at 40 K, in qualitative agreement with theoretical predictions. At room temperature the corresponding values 150 mu eV/atom and 2.2 mu(B)/atom are achieved. This suggests that Fe-Co alloys with carefully chosen combinations of composition and distortion are good candidates for high-density perpendicular storage materials.
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| 16. |
- Andersson, Gabriella, et al.
(författare)
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Structure of Fe-Co/Pt(001) superlattices : a realization of tetragonal Fe-Co alloys
- 2007
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Ingår i: Journal of Physics. - : IOP Publishing. - 0953-8984 .- 1361-648X. ; 19:1, s. 016008-
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Tidskriftsartikel (refereegranskat)abstract
- The structural properties of a tetragonally distorted Fe1-xCox alloy, in the form of Fe1-xCox/Pt(001) superlattices with x = 0.64, have been investigated experimentally. The study follows recent theoretical predictions on the enhanced uniaxial magnetocrystalline anisotropy of such alloys with specific combinations of chemical composition and tetragonal distortion. The ratio between out-of-plane and in-plane lattice parameters in the Fe0.36Co0.64 layers, c/a, was found to vary between 1.18 and 1.31, depending on the thickness ratio between the alloy and the spacer. This covered the range of interest c/a = 1.20-1.25 in the previous calculations and should be compared to c/a = 1 in the original bcc alloy lattice. Simulations of x-ray diffraction patterns as well as density functional calculations support the derivation of the Fe0.36Co0.64 lattice parameters.
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| 17. |
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| 18. |
- Arvanitis, Dimitri, et al.
(författare)
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Influence of ligand states on the relationship between orbital moment and magnetocrystalline anisotropy
- 2007
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Ingår i: Physical Review Letters. - 0031-9007 .- 1079-7114. ; 99:17, s. 177207-
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Tidskriftsartikel (refereegranskat)abstract
- The spin and orbital moments of Au/Co/Au trilayers grown on a W(110) single crystal substrate have been investigated by means of x-ray magnetic circular dichroism. Our findings suggest that the orbital moment of Co does not obtain a maximum value along the easy axis, in contrast with previous experience. This is attributed to the large spin-orbit interaction within the Au caps. Both second order perturbation theory and first principles calculations show how the magnetocrystalline anisotropy (MCA) is dramatically influenced by this effect, and how this leads to the fact that the orbital moment anisotropy is not proportional to the MCA.
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| 19. |
- Autieri, Carmine, et al.
(författare)
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A systematic study of 4d and 5d transition metal mediated exchange coupling between Fe and Gd nanolaminates
- 2017
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Ingår i: Journal of Physics. - 0953-8984 .- 1361-648X. ; 29:46
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Tidskriftsartikel (refereegranskat)abstract
- We present a systematic study of the magnetic coupling between iron and gadolinium layers intermediated by 4d and 5d transition metals using density functional theory. We demonstrate that it is possible to find a magnetic coupling for most of them. In particular, for the early transition metals (d(1), d(2), d(3) and d(4)), a ferromagnetic coupling occurs even stronger than the 3d interlayers. Atomic size and the electronic configuration of the transition metals are crucial for the nature of the coupling. All the open shell transition metals present induced magnetic moments. By increasing the number of interlayers, an oscillating behavior in the magnetic coupling was found and the magnetic coupling goes to zero beyond four spacer layers. Using Monte Carlo simulations, we demonstrate that the interlayer strongly enhances the critical temperature in the Gd layers closest to the interface.
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| 20. |
- Autieri, Carmine, et al.
(författare)
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Gap opening and large spin–orbit splitting in MX2 (M = Mo,W; X = S,Se,Te) from the interplay between crystal field and hybridisations : insights from ab-initio theory
- 2017
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Ingår i: Philosophical Magazine. - : Informa UK Limited. - 1478-6435 .- 1478-6443. ; 97:35, s. 3381-3395
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Tidskriftsartikel (refereegranskat)abstract
- By means of first-principles density functional calculations, we study the maximally localised Wannier functions for the 2D transition metal dichalcogenides MX2 (M = Mo, W; X = S, Se, Te). We have found that part of the energy gap is opened by the crystal field splitting induced by the X-2-like atoms. The inversion of the band character between the Gamma and the K points of the Brillouin zone is due to the M-M hybridisation. The consequence of this inversion is the closure of the gap in absence of the M-X hybridisation. The M-X hybridisation is the only one that tends to open the gap at every k-point. It is found that the change in the M-X and M-M hybridisation is the main responsible for the difference in the gap between the different dichalcogenide materials. The inversion of the bands gives rise to different spinorbit splitting at Gamma and K point in the valence band. The different character of the gap at Gamma and K point offers the chance to manipulate the semiconducting properties of these compounds. For a bilayer system, the hybridisation between the out-of-plane orbitals and the hybridisation between the in-plane orbitals split the valence band respectively at the Gamma and K point. The splitting in the valence band is opened also without spin-orbit coupling and occurs due to the M-M and X-X hybridisation between the two monolayers. The transition from direct to indirect band gap is governed by the hybridisation between out-of-plane orbitals of different layers and in-plane orbitals of different layers.
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| 21. |
- Autieri, Carmine, et al.
(författare)
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Recipe for High Moment Materials with Rare-earth and 3d Transition Metal Composites
- 2016
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Ingår i: Scientific Reports. - : Springer Science and Business Media LLC. - 2045-2322. ; 6
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Tidskriftsartikel (refereegranskat)abstract
- Materials with high volume magnetization are perpetually needed for the generation of sufficiently large magnetic fields by writer pole of magnetic hard disks, especially for achieving increased areal density in storage media. In search of suitable materials combinations for this purpose, we have employed density functional theory to predict the magnetic coupling between iron and gadolinium layers separated by one to several monolayers of 3d transition metals (Sc-Zn). We demonstrate that it is possible to find ferromagnetic coupling for many of them and in particular for the early transition metals giving rise to high moment. Cr and Mn are the only elements able to produce a significant ferromagnetic coupling for thicker spacer layers. We also present experimental results on two trilayer systems Fe/Sc/Gd and Fe/Mn/Gd. From the experiments, we confirm a ferromagnetic coupling between Fe and Gd across a 3 monolayers Sc spacer or a Mn spacer thicker than 1 monolayer. In addition, we observe a peculiar dependence of Fe/Gd magnetic coupling on the Mn spacer thickness.
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| 22. |
- Autieri, Carmine, et al.
(författare)
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Unusual ferromagnetic YMnO3 phase in YMnO3/La2/3Sr1/3MnO3 heterostructures
- 2014
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Ingår i: New Journal of Physics. - : IOP Publishing. - 1367-2630. ; 16, s. 113031-
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Tidskriftsartikel (refereegranskat)abstract
- By means of first-principles density functional calculations, we study the structural, magnetic and electronic properties of YMnO3/La2/3Sr1/3MnO3 heterostructures. Although in the bulk the ground state of YMnO3 is an antiferromagnet, the YMnO3/La2/3Sr1/3MnO3 heterostructure stabilizes the ferromagnetic (FM) phase in YMnO3 in the interface region over a wide range of Coulomb repulsion parameters. The hypothetical FM phase of bulk YMnO3 is dielectric and due to substantial differences between the lattice constants in the ab plane, a strong magnetocrystalline anisotropy is present. This anisotropy produces a high coercivity of the unusual FM YMnO3 that can explain the large vertical shift in the hysteresis loops observed in recent experiments (Paul et al 2014 J. Appl. Crystallogr. 47 1054). The correlation between weak exchange bias and the vertical shift is proposed, which calls for reinvestigation of various systems showing vertical shifts.
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| 23. |
- Ayatollahi, Azadeh, et al.
(författare)
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Adsorption characteristics of amino acids on graphene and germanene using dispersion-corrected density functional theory
- 2021
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Ingår i: Physica. E, Low-Dimensional systems and nanostructures. - : Elsevier. - 1386-9477 .- 1873-1759. ; 127
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Tidskriftsartikel (refereegranskat)abstract
- In the present study, we have explored the interaction of five distinct kinds of amino acid molecules namely, arginine (Arg), aspartic acid (Asp), alanine (Ala), asparagine (Asn) and histidine (His) with graphene and germanene monolayers employing dispersion-corrected density functional theory. The dispersion correction incorporated in the computational methodology improves the accuracy of the results by taking into account the long range van der Waals interactions between the adsorbent and adsorbate. Using this method, the equilibrium configuration, energetic, electronic and optical properties of amino acids adsorbed on substrate have systematically been found. It is also found that arginine makes the most stable complexes with graphene and germanene in comparison to the other amino acids used in this study. Compared to graphene, germanene shows higher sensitivity to amino acids indicating that germanene monolayers can be useful for bio-integrated electronic devices.
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| 24. |
- Ayatollahi, Azadeh, et al.
(författare)
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Density functional investigations on the adsorption characteristics of nucleobases on germanene nanoribbons
- 2020
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Ingår i: Physica. E, Low-Dimensional systems and nanostructures. - : Elsevier. - 1386-9477 .- 1873-1759. ; 117
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Tidskriftsartikel (refereegranskat)abstract
- In order to explore the possibility of using 2D nanostructures as biosensors, we have studied the adsorption characteristics of nucleotide bases on armchair germanene nanoribbon (AGeNR) using density functional theory with several approximations of exchange-correlation functionals with the addition of dispersion correction. It has been found that the dispersion interactions have the key role in characterizing adsorption phenomena through the non-covalent interactions. The structural and electronic properties of the nucleobase-nanoribbon complexes have been investigated along with the study of the dependence of binding energies on ribbon widths and hence the edge (armchair or zigzag) effects. A physisorption process with binding energies in the range of about 0.83-1.37 eV has been found for 10-AGeNR, which alters the electronic and structural properties of the subsystems indicating the potential use of these complexes as biosensors.
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| 25. |
- Balatsky, Alexander V., et al.
(författare)
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Functional Dirac Materials : Status and Perspectives
- 2018
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Ingår i: Physica Status Solidi. Rapid Research Letters. - : Wiley-VCH Verlagsgesellschaft. - 1862-6254 .- 1862-6270. ; 12:11
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Tidskriftsartikel (övrigt vetenskapligt/konstnärligt)
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