DFT Study of 1,3-Benzenedimethanethiol Adsorption on Au(111)

被引：3
作者：
Laricchia, S. [1 ]
Ciriaco, F. [1 ]
Cassidei, L. [1 ]
Mavelli, F. [1 ]
机构：
[1] Univ Bari, Dept Chem, I-70125 Bari, Italy
来源：
SENSOR LETTERS | 2010年 / 8卷 / 03期
关键词：
Density Functional Theory; Gold Surface; 1,3-Benzenedimethanethiol; Adsorption Energy; SELF-ASSEMBLED MONOLAYERS; CHELATING AROMATIC DITHIOLS; GOLD NANOPARTICLES; SILVER; ALKANETHIOLS; DYNAMICS; SURFACES; CLUSTER;
D O I：
10.1166/sl.2010.1305
中图分类号：
O65 [分析化学];
学科分类号：
070302 ; 081704 ;
摘要：
A theoretical study of 1,3-benzenedimethanethiol adsorption on Au(111) planar surface at low coverage is conducted. Several configurations were taken into consideration but all of them had both sulphur atoms deprived of the terminal H atom. Also, the case of gold surface reconstruction was examined and results are reported for a configuration analogous to one proposed for methylthiolate adsorption that has lately gained much consensus, one in which both sulphur atoms are coordinated to a single gold adatom.
引用
收藏
页码：521 / 527
页数：7
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