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| 2. |
- Lüder, J., et al.
(author)
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Electronic correlations revealed by hybrid functional and GW calculations in the anti-aromatic biphenylene molecule
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Other publication (other academic/artistic)abstract
- The biphenylene molecule is an interesting new candidate as a building block for advanced 2D materials. In this study, the molecular properties of biphenylene, like ionization potential and electron affinity, as well as the HOMO-LUMO gap were computed with the GW approach and with hybrid functional Density Functional Theory. B3LYP, HSE and HSE06 were compared as well as with the OT-RSH approach. The electronic structure of the valence states obtained by GW calculations and hybrid functionals was compared to experimental valence photoelectron spectroscopy data.
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| 3. |
- Lüder, J., et al.
(author)
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Theory of X-ray spectroscopy of strongly correlated systems
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Other publication (other academic/artistic)abstract
- X-ray absorption spectroscopy measured at the L-edge of transition metals (TMs) is a powerful element-selective tool providing direct information about the correlation effects in the 3d states. The theoretical modelling of the 2p to 3d excitation processes remains a challenge for contemporary ab initio electronic structure techniques, due to strong core-hole and multiplet effects influencing the spectra. In this work we present a realisation of the method combining the density functional theory with multiplet ligand field theory, proposed in Phys. Rev. B 85, 165113 (2012). The core of this approach is the solution of the single-impurity Anderson model (SIAM), parameterised from first principles.In our implementation, we adopt the dynamical mean-field theory and utilize the local Hamiltonian and the hybridisation function, projected onto TM 3d states, in order to construct the SIAM. We show that the current method can be used as an alternative to the construction of the Wannier functions. The developed computational scheme is applied to calculate the L-edge spectra for several TM monoxides. An excellent agreement between the theory and experiment is found for all studied systems. The possible extensions of the method as well as its limitations are discussed.
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| 4. |
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| 5. |
- Andersson, S, et al.
(author)
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CO dissociation characteristics on size-distributed rhodium islands on alumina model substrates
- 1998
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In: JOURNAL OF CHEMICAL PHYSICS. - : AMER INST PHYSICS. - 0021-9606. ; 108:7, s. 2967-2974
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Journal article (other academic/artistic)abstract
- The dissociation of CO on size-distributed Rh particles supported on a thin alumina film has been studied with high resolution X-ray Photoelectron Spectroscopy (XPS) and X-ray Absorption Spectroscopy (XAS). Adsorbed CO dissociates upon heating to temperat
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| 6. |
- Andersson, S, et al.
(author)
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Metal-oxide interaction for metal clusters on a metal-supported thin alumina film
- 1999
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In: SURFACE SCIENCE. - : ELSEVIER SCIENCE BV. ; 442:1
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Other publication (other academic/artistic)abstract
- The interaction between deposited metal clusters and a thin model alumina film grown on NiAl(110) have been studied using X-ray absorption spectroscopy (XAS) and core and valence photoelectron spectroscopy. A lower limit for the fundamental gap of the sup
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| 7. |
- Andersson, S, et al.
(author)
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Temperature dependent XPS study of CO dissociation on small Rh particles
- 1998
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In: VACUUM. - : PERGAMON-ELSEVIER SCIENCE LTD. - 0042-207X. ; 49:3, s. 167-170
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Journal article (other academic/artistic)abstract
- We have used temperature dependent X-ray Photoelectron Spectroscopy (XPS) to study the heating-induced CO dissociation on oxide-supported Rh particles through observation of changes undergone by the adsorbate CO and the formation of atomic carbon from the
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| 8. |
- Bidermane, Ieva, 1984-, et al.
(author)
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Atomic Contributions to the Valence Band Photoelectron Spectra of Metal-free, Iron and Manganese Phthalocyanines
- 2015
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In: Journal of Electron Spectroscopy and Related Phenomena. - : Elsevier BV. - 0368-2048 .- 1873-2526. ; 205, s. 92-97
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Research review (other academic/artistic)abstract
- The present work reports a photoelectron spectroscopy study of the low-energy region of the valence band of metal-free phthalocyanine (H2Pc) compared with those of iron phthalocyanine (FePc) and manganese phthalocyanine (MnPc). We have analysed in detail the atomic orbital composition of the valence band both experimentally, by making use of the variation in photoionization cross-sections with photon energy, and theoretically, by means of density functional theory. The atomic character of the Highest Occupied Molecular Orbital (HOMO), reflected on the outermost valence band binding energy region, is different for MnPc as compared to the other two molecules. The peaks related to the C 2p contributions, result in the HOMO for H2Pc and FePc and in the HOMO-1 for MnPc as described by the theoretical predictions, in very good agreement with the experimental results. The DFT simulations, discerning the atomic contribution to the density of states, indicate how the central metal atom interacts with the C and N atoms of the molecule, giving rise to different partial and total density of states for these three Pc molecules.
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| 9. |
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| 10. |
- Frank, M, et al.
(author)
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Particle size dependent CO dissociation on alumina-supported Rh: a model study
- 1997
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In: CHEMICAL PHYSICS LETTERS. - : ELSEVIER SCIENCE BV. - 0009-2614. ; 279:1-2, s. 92-99
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Journal article (other academic/artistic)abstract
- Via deposition of Ph from the gas phase onto a thin, well-ordered alumina film we have prepared various of alumina-supported Rh particle systems. The morphologies and particle sizes have been characterised with spot profile analysis LEED and STM measureme
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