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
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
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页码:6991 / 6996
页数:6
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