Interaction of Vacancies on the Cu(001) Surface

被引：2
|
作者：
Prostnev, A. S. [1 ]
Shub, B. R. [1 ]
机构：
[1] Russian Acad Sci, Semenov Inst Chem Phys, Moscow 119991, Russia
来源：
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY B | 2017年 / 11卷 / 03期
基金：
俄罗斯基础研究基金会;
关键词：
surface diffusion; diffusion coefficient; molecular dynamics; impurity atom; density functional theory method; 2-DIMENSIONAL LATTICE-GAS; TRACER PARTICLE; IMPURITY ATOM; DIFFUSION; ALLOY; KINETICS; LAYER; MOTION;
D O I：
10.1134/S199079311703023X
中图分类号：
O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];
学科分类号：
070203 ; 070304 ; 081704 ; 1406 ;
摘要：
The results of quantum chemical DFT calculations of energy barriers during the diffusion of vacancies on the Cu(001) surface at increased concentrations of vacant sites were described. The formation and destruction of dimers, trimers, and configuration of four vacancies were considered. For vacancies located at the neighboring sites of the surface lattice, there is effective attraction, which promotes the formation of vacancy clusters.
引用
收藏
页码：538 / 541
页数：4
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