Lattice distortions induced by As3+, Sb3+, and Bi3+ substitutional impurities in KCl:: An embedded cluster study

被引：2

作者：

Aguado, A ^{[1
]}

机构：

[1] Univ Oxford, Phys & Theoret Chem Lab, Oxford OX1 3QZ, England

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2002年 / 106卷 / 28期

关键词：

D O I：

10.1021/jp020076c

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：

An embedded cluster analysis of the lattice distortions induced by As3+, Sb3+, and Bi3+ substitutional impurities in crystalline KCl is presented. Active clusters containing more than 100 atoms that are embedded in a quantum representation of the crystalline environment are used. Charge compensation is achieved by introducing two cation vacancies in the host lattice, both in nearest-neighbor (NN) and next-nearest-neighbor (NNN) configurations. Distortion trends as a function of the impurity cation size are identified and discussed, as well as the relative stability of the. NN and NNN configurations.

引用

页码：6991 / 6996

页数：6

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