Origin of Surface-Band Dispersion at the Pentacene/Cu Interface

Origin of Surface-Band Dispersion at the Pentacene/Cu Interface

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...

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Veröffentlicht in:Applied physics express 2010-02, Vol.3 (2), p.025701-025701-3
Hauptverfasser: Toyoda, Kenji, Hamada, Ikutaro, Yanagisawa, Susumu, Morikawa, Yoshitada
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creator Toyoda, Kenji
Hamada, Ikutaro
Yanagisawa, Susumu
Morikawa, Yoshitada
description 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.
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