Density functional theory calculations and the induced density of interface states model for noble metals/C-60 interfaces

作者：Abad E^*; Ortega J; Flores F

来源：Journal of Vacuum Science and Technology B, 2009, 27(4): 2008-2011.

DOI：10.1116/1.3182739

• copper
• density functional theory
• electronic density of states
• fullerenes
• gold
• interface states
• silver

A local orbital density functional theory approach combined with a "scissor" operator is used to obtain the band alignment at the C-60/Au(111) interface. These calculations are interpreted within the induced density of interface states (IDIS) model, by means of the charge neutrality level, the screening parameter, and the "pillow" dipole. This analysis has been extended to the study of C-60/Ag(111) and C-60/Cu(111). The calculated interface dipoles are in good agreement with either experiments or other theoretical calculations, showing the validity of the IDIS model.

• 出版日期2009-7