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Global instability index optimizations for the localization of mobile protons

被引：64
作者：
Adams, S
Moretzki, O
Canadell, E
机构：
[1] Univ Gottingen, Geowissensch Zentrum, Abt Kristallog, D-37077 Gottingen, Germany
[2] Inst Ciencia Mat Barcelona, CSIC, Bellaterra 08193, Spain
来源：
SOLID STATE IONICS | 2004年 / 168卷 / 3-4期
关键词：
bond valence method; proton conductors; hydrogen molybdenum bronze;
D O I：
10.1016/j.ssi.2003.04.002
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：
A method for the automatized localization of proton sites in a crystal structure and of probable proton transport pathways is developed from a slightly modified bond valence (BV) concept that in contrast to conventional parameter sets accounts for the polarizabilities of the interacting particles. The method is tested for several recent structure determinations of inorganic solids with mobile protons. Peculiarities of the application to mixed conductors are discussed for the hydrogen molybdenum bronze phase H0.95MoO3. (C) 2003 Elsevier B.V. All rights reserved.
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页码：281 / 290
页数：10
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