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• W2022096303 abstract "We have studied the electronic structure of pentacene adsorbed on Cu(111) using density functional theory (DFT) within a generalized gradient approximation (GGA), to investigate the origin of the surface-band dispersion. We show that the surface-band dispersion at the pentacene/Cu(111) interface is well reproduced by using theoretically optimized adsorption geometry. The dispersion is attributed to the hybridization of pentacene lowest unoccupied molecular orbital (LUMO) with the substrate d states, which varies depending on the wave vector, suggesting the important role of the chemical interaction at this interface." @default.
• W2022096303 created "2016-06-24" @default.
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• W2022096303 date "2010-01-22" @default.
• W2022096303 modified "2023-09-27" @default.
• W2022096303 title "Origin of Surface-Band Dispersion at the Pentacene/Cu Interface" @default.
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• W2022096303 doi "https://doi.org/10.1143/apex.3.025701" @default.
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