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

Amedeo Palma, Alfrede Pasquarello, Giovanni Ciccotti, Roberto Car

Research output: Contribution to journalArticlepeer-review

18 Scopus citations

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 languageEnglish (US)
Pages (from-to)9933-9936
Number of pages4
JournalJournal of Chemical Physics
Volume108
Issue number23
DOIs
StatePublished - Jun 15 1998

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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