Title of article
Orbital analysis of TTF molecules adsorbed on the Au surface
Author/Authors
Fueno، نويسنده , , H. and Hayashi، نويسنده , , M. Z. Nin، نويسنده , , K. and Kubo، نويسنده , , A. and Misaki، نويسنده , , Y. and Tanaka، نويسنده , , K.، نويسنده ,
Issue Information
دوماهنامه با شماره پیاپی سال 2006
Pages
4
From page
939
To page
942
Abstract
The ab initio molecular orbital analysis of tetrathiafulvalene (TTF) and TTF thiolate derivative adsorbed on the Au(1 1 1) 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.
Keywords
Au surface , molecular wire , Natural Bond Orbital , Ab initio molecular orbital method , TTF
Journal title
Current Applied Physics
Serial Year
2006
Journal title
Current Applied Physics
Record number
1785376
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