A density functional study on the adsorption of methanethiolate on the (111) surfaces of noble metals
A density functional study on the adsorption of methanethiolate on the (111) surfaces of noble metals
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DOI：
10.1063/1.1366336
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发表时间：
2001-05-15
影响因子：
4.4
通讯作者：
Hirao, K
中科院分区：
文献类型：
--
作者：
Akinaga, Y;Nakajima, T;Hirao, K
用密度泛函理论研究了甲硫酸盐SCH3在Au、Ag和Cu(111)面上的吸附能和吸附结构。对Au表面的计算结果与实验和以前的计算符合得很好。发现吸附能强度为Cu&Gt；Ag&Gt；Au，并讨论了化学吸附键的性质。SCH3与铜表面的强相互作用可以用SCH3与金属原子的结合能来解释。用准相对论和非相对论赝势研究了决定银和金表面差异的吸附能和吸附结构中的标量相对论效应。相对论效应降低了SCH3在Au(111)表面的吸附能，而AuSCH3络合物的结合能因相对论效应而增加。文中还讨论了意外的相对论效应。(C)2001年美国物理研究所。
The adsorption energies and structures of methanethiolate, SCH3, on the (111) surfaces of Au, Ag, and Cu have been studied using a density functional theory. The results obtained for the Au surface are in good agreement with experiments and previous calculations. The strength of the adsorption energies is found to be Cu > Ag > Au, and the nature of the chemisorption bond is discussed. The strong interaction between the SCH3 and Cu surface can be explained in a similar way to that as for the binding energy of SCH3 with metal atoms. Scalar-relativistic effects in the adsorption energies and adsorption structures, which dominate the differences observed between the Ag and Au surfaces, are studied using quasirelativistic and nonrelativistic pseudopotentials. The relativistic effects decrease the adsorption energy of SCH3 on the Au(111) surface, although the binding energy of the AuSCH3 complex is increased by relativity. The unexpected relativistic effects are also discussed. (C) 2001 American Institute of Physics.