Ab initio parametrized polarizable force field for rutile-type SnO2

被引：0
|
作者：
Wojciech Miiller
Gordon J. Kearley
Chris D. Ling
机构：
[1] The University of Sydney,School of Chemistry
[2] ANSTO,Braggs Institute
来源：
Theoretical Chemistry Accounts | 2012年 / 131卷
关键词：
Tin dioxide; SnO2; Molecular dynamics; Force field parametrization; Ab initio; DFT;
D O I：
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学科分类号：
摘要：
We report a new, polarizable classical force field for the rutile-type phase of SnO2, casserite. This force field has been parametrized using results from ab initio (density functional theory) calculations as a basis for fitting. The force field was found to provide structural, dynamical and thermodynamic properties of tin oxide that compare well with both ab initio and experimental results at ambient and high pressures.
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