期刊
CURRENT APPLIED PHYSICS
卷 6, 期 5, 页码 939-942出版社
ELSEVIER
DOI: 10.1016/j.cap.2005.01.051
关键词
TTF; Au surface; molecular wire; ab initio molecular orbital method; natural bond orbital
The ab initio molecular orbital analysis of tetrathiafulvalene (TTF) and TTF thiolate derivative adsorbed on the Au(111) surface was performed by means of the natural bond orbital (NBO) scheme to comprehend the interaction in Au-S bonds. The sulfur atoms of thiolate group have the direct connections with the Au surface, whereas those of TTF ring have the planar connections. In addition, not the 5d atomic orbitals of Au but 6s orbitals principally contribute to the interaction. (c) 2005 Elsevier B.V. All rights reserved.
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