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Title: Ab initio parametrized polarizable force field for rutile-type SnO2
Authors: Miiller, W
Kearley, GJ
Ling, CD
Keywords: Molecular dynamics method
Pressure range mega pa 10-100
Issue Date: 1-May-2012
Publisher: Springer
Citation: Miiller, W., Kearley, G. J., & Ling, C. D. (2012). Ab initio parametrized polarizable force field for rutile-type SnO2. Theoretical Chemistry Accounts, 131(5), 1216-9. doi:10.1007/s00214-012-1216-9
Abstract: 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. © 2012, Springer.
Gov't Doc #: 4604
ISSN: 1432-881X
Appears in Collections:Journal Articles

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