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clusters and their interactions with single S atoms: Ab initio molecular dynamics simulations

✍ Scribed by Majumder, Chiranjib; Kulshreshtha, S. K.


Book ID
121360520
Publisher
The American Physical Society
Year
2006
Tongue
English
Weight
592 KB
Volume
73
Category
Article
ISSN
1098-0121

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## Abstract __Ab initio__ and molecular mechanics studies of LiPF~6~ and the interaction of the salt with the poly(ethylene oxide) (PEO) oligomer dimethylether have been performed. Optimized geometries and energies of Li^+^/PF~6~^βˆ’^ complexes obtained from quantum chemistry revealed a preference fo