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https://hdl.handle.net/10356/93619
Title: | Pair-hopping characteristic of lithium diffusive motion in Li-doped β-phase manganese phthalocyanine | Authors: | Du, Xiaosong Li, Qunxiang Chen, Ying Su, Haibin Yang, Jinlong |
Keywords: | DRNTU::Engineering::Materials | Issue Date: | 2007 | Source: | 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. | Series/Report no.: | Journal of physical chemistry B | 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. | URI: | https://hdl.handle.net/10356/93619 http://hdl.handle.net/10220/7427 |
DOI: | 10.1021/jp072304e | Schools: | School of Materials Science & Engineering | Rights: | © 2007 American Chemical Society. | Fulltext Permission: | none | Fulltext Availability: | No Fulltext |
Appears in Collections: | MSE Journal Articles |
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