Cr2O3 (0001) oxygen-terminating surface.: A molecular dynamics study

被引：14

作者：

San Miguel, MA

Alvarez, LJ

Sanz, JF ^{[1
]}

Odriozola, JA

机构：

[1] Univ Seville, Fac Quim, Dept Quim Fis, E-41012 Seville, Spain

[2] Univ Seville, CSIC, Dept Quim Inorgan, E-41012 Seville, Spain

[3] Univ Seville, CSIC, Inst Ciencia Mat, E-41012 Seville, Spain

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1999年 / 463卷 / 1-2期

关键词：

chromium oxide; molecular dynamics; solid surface;

D O I：

10.1016/S0166-1280(98)00412-6

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：

Molecular dynamics simulations of a set of possible configurations of the (0001) oxygen-terminating surface were carried out in the microcanonical ensemble in a Cr2O3 slab composed of 960 particles. Our simulations suggest that the oxygen-terminating layer has the same probability of occurring as the chromium-terminating surface in the real system due to the presence of superficial lattice defects. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：185 / 190

页数：6