Pair-hopping characteristic of lithium diffusive motion in Li-doped β-phase manganese phthalocyanine
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...
| Main Authors: | , , , , |
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| Other Authors: | |
| Format: | Journal Article |
| Language: | English |
| Published: |
2011
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| Online Access: | https://hdl.handle.net/10356/93619 http://hdl.handle.net/10220/7427 |
| _version_ | 1826130453691629568 |
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| author | Du, Xiaosong Li, Qunxiang Chen, Ying Su, Haibin Yang, Jinlong |
| author2 | School of Materials Science & Engineering |
| author_facet | School of Materials Science & Engineering Du, Xiaosong Li, Qunxiang Chen, Ying Su, Haibin Yang, Jinlong |
| author_sort | Du, Xiaosong |
| collection | NTU |
| description | 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. |
| first_indexed | 2024-10-01T07:56:44Z |
| format | Journal Article |
| id | ntu-10356/93619 |
| institution | Nanyang Technological University |
| language | English |
| last_indexed | 2024-10-01T07:56:44Z |
| publishDate | 2011 |
| record_format | dspace |
| spelling | ntu-10356/936192020-06-01T10:21:15Z Pair-hopping characteristic of lithium diffusive motion in Li-doped β-phase manganese phthalocyanine Du, Xiaosong Li, Qunxiang Chen, Ying Su, Haibin Yang, Jinlong School of Materials Science & Engineering DRNTU::Engineering::Materials 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. Accepted version 2011-12-21T00:54:39Z 2019-12-06T18:42:27Z 2011-12-21T00:54:39Z 2019-12-06T18:42:27Z 2007 2007 Journal Article 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. https://hdl.handle.net/10356/93619 http://hdl.handle.net/10220/7427 10.1021/jp072304e en Journal of physical chemistry B © 2007 American Chemical Society. |
| spellingShingle | DRNTU::Engineering::Materials Du, Xiaosong Li, Qunxiang Chen, Ying Su, Haibin Yang, Jinlong Pair-hopping characteristic of lithium diffusive motion in Li-doped β-phase manganese phthalocyanine |
| title | Pair-hopping characteristic of lithium diffusive motion in Li-doped β-phase manganese phthalocyanine |
| title_full | Pair-hopping characteristic of lithium diffusive motion in Li-doped β-phase manganese phthalocyanine |
| title_fullStr | Pair-hopping characteristic of lithium diffusive motion in Li-doped β-phase manganese phthalocyanine |
| title_full_unstemmed | Pair-hopping characteristic of lithium diffusive motion in Li-doped β-phase manganese phthalocyanine |
| title_short | Pair-hopping characteristic of lithium diffusive motion in Li-doped β-phase manganese phthalocyanine |
| title_sort | pair hopping characteristic of lithium diffusive motion in li doped β phase manganese phthalocyanine |
| topic | DRNTU::Engineering::Materials |
| url | https://hdl.handle.net/10356/93619 http://hdl.handle.net/10220/7427 |
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