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
来源：
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A | 2013年 / 87卷 / 02期
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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