Abstract
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.
Original language | English (US) |
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Pages (from-to) | 9933-9936 |
Number of pages | 4 |
Journal | Journal of Chemical Physics |
Volume | 108 |
Issue number | 23 |
DOIs | |
State | Published - Jun 15 1998 |
All Science Journal Classification (ASJC) codes
- General Physics and Astronomy
- Physical and Theoretical Chemistry