Molecular simulation of interactions between silver clusters and an α-quartz surface

被引:6
作者
Vakula, N. I. [1 ]
Kuramshina, G. M. [1 ]
Pentin, Yu A. [1 ]
机构
[1] Moscow MV Lomonosov State Univ, Dept Chem, Moscow 119991, Russia
基金
俄罗斯基础研究基金会;
关键词
density functional theory; adsorption; silver cluster; alpha-quartz; surface; adsorption energy; HETEROGENEOUS CATALYSIS; AG;
D O I
10.1134/S0036024413020106
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The adsorption of silver clusters Ag (n) (n = 1-7) on different sites of an alpha-SiO2 (0001) surface is studied using density functional theory calculations in the general gradient approximation. The most stable configurations of Ag (n) (n = 1-7) adsorbed on the alpha-SiO2 surface are determined, and the correlations between cluster size and adsorption energy are found. It is established that the optimized geometry parameters of Ag (n) (n = 1-7) and the values of their adsorption energy are in good agreement with the results from earlier investigations and confirm the validity of the chosen theoretical model.
引用
收藏
页码:296 / 302
页数:7
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