Electronic Structure of Low-Dimensional Carbon ð-Systems

Journal Of Physical Chemistry C 120 (23), 12362 - 12368 (2016)

Electronic Structure of Low-Dimensional Carbon ð-Systems

J. M. García-Lastra,I. Boukahil, R.Qiao, A.Rubio, F. J. Himpsel

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, betacarotene,retinal, retinol, retinoic acid, coronene, triphenylene). Considerable fine structure is observed for the C1s-to-LUMO transition 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 C1s core level, the π* final state, and the electron-hole interaction. For the latter we develop a simple model that accurately represents a full Delta-SCF calculation. We also investigate the distortion of the LUMO charge density due to its interaction with the C1s hole. 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.

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Preprint - 1.54 MB
http://dx.doi.org/ 10.1021/acs.jpcc.6b02530 •

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