Cu++ and Li+ interaction with polyethylene oxide by ab initio molecular dynamics

Equilibrium positions on the Li+-PEO and on the Cu++-PEO ground state potential energy surfaces have been determined by ab initio molecular dynamics. Our results confirm the previously proposed jump mechanism for ion diffusion in polymer electrolytes. The energy barriers for Li+ and Cu++ ionic diffusion along the PEO chain have been estimated. (C) 1998 American Institute of Physics.


Published in:
Journal of Chemical Physics, 108, 23, 9933-9936
Year:
1998
ISSN:
0021-9606
Laboratories:




 Record created 2009-10-08, last modified 2018-09-13


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