Single cysteine adsorption on Au(110): A first-principles study

被引：49
作者：
Hoeffling, B. [1 ]
Ortmann, F.
Hannewald, K.
Bechstedt, F.
机构：
[1] Univ Jena, European Theoret Spect Facil, D-07743 Jena, Germany
来源：
PHYSICAL REVIEW B | 2010年 / 81卷 / 04期
关键词：
SCANNING-TUNNELING-MICROSCOPY; ULTRASOFT PSEUDOPOTENTIALS; LEVEL ALIGNMENT; ENERGY; SURFACES; METAL; DFT; ELECTRONICS; INTERFACES; DYNAMICS;
D O I：
10.1103/PhysRevB.81.045407
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The single-molecule adsorption of cysteine on the Au(110) surface is investigated by means of density-functional theory. The amino-gold and thiolate-gold bonds are studied separately to assess their relative contribution to the molecule-substrate bond. We analyze the bonding strength, electron redistribution, and changes in the density of states for the isolated bonds of these functional groups to the surface and for simultaneous bonding via both groups. Adsorbate-substrate geometries are obtained from total-energy minimizations. Flat adsorption configurations with S-Au at an off-bridge site and NH(2)-Au at an off-top site are found to be energetically favored.
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页数：12
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