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Adsorption of Multivalent Alkylthiols on Au(111) Surface: Insights from DFT
被引:12
作者:
Fertitta, Edoardo
[1
]
Voloshina, Elena
[2
]
Paulus, Beate
[1
]
机构:
[1] Free Univ Berlin, Inst Chem & Biochem Phys & Theoret Chem, D-14195 Berlin, Germany
[2] Humboldt Univ, Inst Chem, D-12489 Berlin, Germany
关键词:
thiols;
adsorption;
density functional theory;
ab initio;
Au (111);
multivalence;
SELF-ASSEMBLED MONOLAYERS;
DENSITY-FUNCTIONAL THEORY;
C(4 X-2) STRUCTURE;
GOLD ADATOMS;
THIOLATE;
AU;
METHYLTHIOLATE;
ALKANETHIOLS;
DISULFIDES;
ELECTRON;
D O I:
10.1002/jcc.23484
中图分类号:
O6 [化学];
学科分类号:
0703 ;
摘要:
The adsorption of multivalent thiols on gold (111) surface was investigated using density functional theory applying the Perdew-Burke-Ernzerhof functional. Through the comparison of differences in energetics, structure and charge density distribution of a set of monodentate and polydentate thiols, we have described in detail the factors affecting the adsorption energy and the role played by the multivalence, which causes a decreasing of adsorption energy because of both electronic and steric hindrance effects. Finally, the comparison between the adsorption of 1,2- and 1,3-disulfides revealed how the chain length may affect the cleavage of the SS bond when they adsorb on Au(111) surface. (c) 2013 Wiley Periodicals, Inc.
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页码:204 / 213
页数:10
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