Ab initio calculations of the atomic and electronic structures of crystalline PEO3:LiCF3SO3 electrolytes
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- 作者：Sha Xuea ; d ; Yingdi Liub ; Hongli Dangb ; Yaping Lib ; Dale Teetersc ; e ; Daniel W. Crunkletona ; d ; e ; Sanwu Wangb ; d ; e ; sanwu-wang@utulsa.edu" class="auth_mail" title="E-mail the corresponding author
- 关键词：Ab initio calculations ; Polymer electrolytes ; Inorganic lithium salts ; Ionic conductivity ; Crystal structures ; Electronic structures
- 刊名：Computational Materials Science
- 出版年：2016
- 出版时间：1 February 2016
- 年：2016
- 卷：112
- 期：part_PA
- 页码：170-174
- 全文大小：910 K
文摘
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Ab initio calculations were performed for crystalline PEO3:LiCF3SO3.
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Calculated lattice constants are within 3% of the experimental values.
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Optimized structures are in good agreement with the available experimental data.
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Electronic structure calculations suggest the feature of ionic conduction.
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Determination of charge distribution provides insight on bonding characteristics.