학술논문
Development of a force field for Li2SiF6
Document Type
Article
Author
Source
Journal of Computational Chemistry; May 2005, Vol. 26 Issue: 7 p716-724, 9p
Subject
Language
ISSN
01928651; 1096987X
Abstract
A force field has been developed for Li2SiF6for subsequent use in Molecular Dynamics (MD) simulations involving Li+and SiF2−6ions in a polymer electrolyte host. Both ab initiocalculations and available empirical data have been used. The force field has been verified in simulations of the crystal structure of Li2SiF6in two different space groups: P321and P$\bar{3}$m1. The use of MD simulation to assess the correct space group for Li2SiF6shows that it is probably P321.© 2005 Wiley Periodicals, Inc. J Comput Chem 26: 716–724, 2005