DOI: 10.1063/1.476432. Cu ++ and Li+ interaction with polyethylene oxide by <i>ab initio</i> molecular dynamics

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

10.1063/1.476432

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

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.

Bibliography

Palma, A., Pasquarello, A., Ciccotti, G., & Car, R. (1998). Cu ++ and Li+ interaction with polyethylene oxide by ab initio molecular dynamics. The Journal of Chemical Physics, 108(23), 9933â9936.

Authors 4

Amedeo Palma (first)
Alfredo Pasquarello (additional)
Giovanni Ciccotti (additional)
Roberto Car (additional)

References 29 Referenced 16

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{'key': '2024020705243228600_r2'}
{'key': '2024020705243228600_r3'}
{'key': '2024020705243228600_r4', 'first-page': '1164', 'volume': '31', 'year': '1959', 'journal-title': 'Chem. Phys.'} / Chem. Phys. (1959)
{'key': '2024020705243228600_r5', 'first-page': '4113', 'volume': 'B21', 'year': '1980', 'journal-title': 'Phys. Rev. B'} / Phys. Rev. B (1980)
10.1016/0167-2738(83)90139-X / Solid State Ionics (1983)
{'key': '2024020705243228600_r6a'}
10.1063/1.446144 / J. Chem. Phys. (1983)
10.1021/ma60035a005 / Macromolecules (1973)
10.1063/1.467995 / J. Chem. Phys. (1994)
10.1039/ft9959102633 / J. Chem. Soc., Faraday Trans. (1995)
{'key': '2024020705243228600_r10', 'first-page': '1054', 'volume': '53/54', 'year': '1992', 'journal-title': 'Solid State Ionics'} / Solid State Ionics (1992)
{'key': '2024020705243228600_r11', 'first-page': '958', 'volume': '8', 'year': '1990', 'journal-title': 'J. Comput. Chem.'} / J. Comput. Chem. (1990)
10.1103/PhysRevLett.55.2471 / Phys. Rev. Lett. (1985)
{'key': '2024020705243228600_r13'}
10.1103/PhysRev.140.A1133 / Phys. Rev. A (1965)
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{'key': '2024020705243228600_r23'}
{'key': '2024020705243228600_r24'}
{'key': '2024020705243228600_r25', 'first-page': '6823', 'volume': '7', 'year': '1995', 'journal-title': 'J. Phys.: Condens. Matter'} / J. Phys.: Condens. Matter (1995)
{'key': '2024020705243228600_r26'}
10.1103/PhysRevB.54.13748 / Phys. Rev. B (1996)

Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:29 a.m.)
Deposited	1 year, 6 months ago (Feb. 7, 2024, 3:47 a.m.)
Indexed	1 year, 6 months ago (Feb. 7, 2024, 4:10 a.m.)
Issued	27 years, 2 months ago (June 15, 1998)
Published	27 years, 2 months ago (June 15, 1998)
Published Print	27 years, 2 months ago (June 15, 1998)

Funders 0

None

BibTeX

@article{Palma_1998, title={Cu ++ and Li+ interaction with polyethylene oxide by ab initio molecular dynamics}, volume={108}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.476432}, DOI={10.1063/1.476432}, number={23}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Palma, Amedeo and Pasquarello, Alfredo and Ciccotti, Giovanni and Car, Roberto}, year={1998}, month=jun, pages={9933–9936} }

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