Electronic structure of low-dimensional carbon π-systems
| Autor: | Idris Boukahil, F. J. Himpsel, Ruimin Qiao, Angel Rubio, Juan María García-Lastra |
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| Přispěvatelé: | National Science Foundation (US), University of Wisconsin-Milwaukee, Ministerio de Economía y Competitividad (España) |
| Rok vydání: | 2016 |
| Předmět: |
Physics
X-ray absorption spectroscopy Absorption spectroscopy Triphenylene 02 engineering and technology Electronic structure 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Molecular physics Coronene 0104 chemical sciences Surfaces Coatings and Films Electronic Optical and Magnetic Materials Condensed Matter::Materials Science chemistry.chemical_compound General Energy Nuclear magnetic resonance Atomic orbital chemistry Physics::Atomic and Molecular Clusters Density functional theory Physical and Theoretical Chemistry 0210 nano-technology HOMO/LUMO |
| Zdroj: | Digital.CSIC. Repositorio Institucional del CSIC instname García Lastra, J M, Boukahil, I, Qiao, R, Rubio, A & Himpsel, F J 2016, ' Electronic Structure of Low-Dimensional Carbon Π-Systems ', Journal of Physical Chemistry C, vol. 120, no. 23, pp. 12362-12368 . https://doi.org/10.1021/acs.jpcc.6b02530 The Journal of Physical Chemistry C Digital.CSIC: Repositorio Institucional del CSIC Consejo Superior de Investigaciones Científicas (CSIC) |
| DOI: | 10.1021/acs.jpcc.6b02530 |
| Popis: | X-ray absorption spectroscopy (XAS) is combined with density functional theory (DFT) to determine the orbitals of one- and two-dimensional carbon π-systems (lycopene, beta-carotene, retinal, retinol, retinoic acid, coronene, triphenylene). Considerable fine structure is observed for the transition from the C 1s level to the lowest unoccupied molecular orbital (LUMO) and explained by DFT. The wave functions of the one-dimensional chain molecules display the node structure of a vibrating string. The XAS transition energy is decomposed into contributions from the C 1s core level, the π* final state, and the electron–hole interaction. For the latter, we develop a simple model that accurately represents a full Δ-self-consistent field (ΔSCF) calculation. The distortion of the LUMO because of its interaction with the C 1s hole is investigated. These results illustrate the electronic states of prototypical π-bonded carbon structures with low-dimensional character, such as those used in molecular complexes for solar cells, confined graphene structures, and molecular wires. This research was supported by the NSF through the University of Wisconsin Materials Research Science and Engineering Center (DMR-1121288). We also acknowledge support by the DOE (BES) for the synchrotron radiation experiments at the Advanced Light Source (ALS) under the Contracts DE-AC02-05CH11231 (ALS) and DE-SC0006931 (endstation). J.M.G.L. acknowledges support from the Spanish Ministry of Economy and Competitiveness under Projects FIS2012-30996 and FIS2013-46159-C3-1-P, Grupos Consolidados (IT578-13), and COST Action MP1306 (EUSpec). |
| Databáze: | OpenAIRE |
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