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Pair-hopping characteristic of lithium diffusive motion in Li-doped β-phase manganese phthalocyanine.

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Pair-hopping characteristic of lithium diffusive motion in Li-doped β-phase manganese phthalocyanine.

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dc.contributor.author Du, Xiaosong.
dc.contributor.author Li, Qunxiang.
dc.contributor.author Chen, Ying.
dc.contributor.author Su, Haibin.
dc.contributor.author Yang, Jinlong.
dc.date.accessioned 2011-12-21T00:54:39Z
dc.date.available 2011-12-21T00:54:39Z
dc.date.copyright 2007
dc.date.issued 2011-12-21
dc.identifier.citation Du, X., Li, Q., Chen, Y., Su, H., & Yang, J. (2007). Pair-hopping characteristic of lithium's diffusive motion in Li-doped beta-phase manganese-phthalocyanine. Journal of physical chemistry B, 111 (34), 10064–10068.
dc.identifier.uri http://hdl.handle.net/10220/7427
dc.description.abstract We report a first-principles molecular dynamics study on Li-doped beta-phase manganese phthalocyanine (MnPc). Four electronegative sites next to pyrrole-bridging nitrogen atoms in single MnPc were characterized by analyzing electrostatic potentials. In one-dimensional stacked MnPc, six binding sites were unambiguously located, among which two were newly identified by both static and dynamic simulations. Molecular dynamics simulations were conducted to explore the underlying mechanism governing the diffusive motion of Li dopants. The continuous diffusion of Li atoms among these six binding sites of adjacent MnPc molecules has a distinct cooperative pair-hopping character. The activation energy is significantly lower for pair-hopping than for a single jump.
dc.language.iso en
dc.relation.ispartofseries Journal of physical chemistry B
dc.rights © 2007 American Chemical Society.
dc.subject DRNTU::Engineering::Materials.
dc.title Pair-hopping characteristic of lithium diffusive motion in Li-doped β-phase manganese phthalocyanine.
dc.type Journal Article
dc.contributor.school School of Materials Science and Engineering
dc.identifier.doi http://dx.doi.org/10.1021/jp072304e
dc.description.version Accepted version

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