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Electronic energy levels of weakly coupled nanostructures: C60-metal interfaces.

Authors
  • Sau, Jay D
  • Neaton, J B
  • Choi, Hyoung Joon
  • Louie, Steven G
  • Cohen, Marvin L
Type
Published Article
Journal
Physical review letters
Publication Date
Jul 11, 2008
Volume
101
Issue
2
Pages
26804–26804
Identifiers
PMID: 18764213
Source
Medline
License
Unknown

Abstract

A new approach based on density functional theory and the Anderson impurity model is developed to calculate charging energies and quasiparticle energy gaps of molecular systems weakly coupled to an environment. The approach is applied to C60 adsorbed on Au(111) and Ag(100) surfaces, resulting in electronic structures that are in excellent agreement with recent experiments. Image-charge screening effects on molecular orbital energies are found to be of similar magnitude for the two surfaces, but charge-transfer screening and spin fluctuations also affect the Ag case due to a partially occupied C60 orbital.

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