A theoretical study of spin-polarized transport properties of planar four-coordinate Fe complexes
We present a first-principles study of the spin-polarized transport properties of three planar four-coordinate Fe complexes with different noninnocent ligands sandwiched between two armchair (5,5) single-walled carbon nanotube (SWCNT) electrodes. Theoretical results clearly reveal that the current o...
| Main Authors: | , , , , , |
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| Other Authors: | |
| Format: | Journal Article |
| Language: | English |
| Published: |
2013
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| Online Access: | https://hdl.handle.net/10356/96121 http://hdl.handle.net/10220/10810 |
| _version_ | 1826119659830640640 |
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| author | Huang, Jing Wang, Weiyi Yang, Shangfeng Su, Haibin Li, Qunxiang Yang, Jinlong |
| author2 | School of Materials Science & Engineering |
| author_facet | School of Materials Science & Engineering Huang, Jing Wang, Weiyi Yang, Shangfeng Su, Haibin Li, Qunxiang Yang, Jinlong |
| author_sort | Huang, Jing |
| collection | NTU |
| description | We present a first-principles study of the spin-polarized transport properties of three planar four-coordinate Fe complexes with different noninnocent ligands sandwiched between two armchair (5,5) single-walled carbon nanotube (SWCNT) electrodes. Theoretical results clearly reveal that the current of the spin-up electrons through three examined molecular junctions is significant larger than that of the spin-down electrons. The low bias conductance is determined by the tail of transmission peak coming from the perturbed lowest unoccupied molecular orbital of the spin-up electrons. The high spin-filter efficiencies (up to 99.0%) are predicted for three planar four-coordinate Fe complexes coupled to SWCNTs. |
| first_indexed | 2024-10-01T05:03:42Z |
| format | Journal Article |
| id | ntu-10356/96121 |
| institution | Nanyang Technological University |
| language | English |
| last_indexed | 2024-10-01T05:03:42Z |
| publishDate | 2013 |
| record_format | dspace |
| spelling | ntu-10356/961212020-06-01T10:26:40Z A theoretical study of spin-polarized transport properties of planar four-coordinate Fe complexes Huang, Jing Wang, Weiyi Yang, Shangfeng Su, Haibin Li, Qunxiang Yang, Jinlong School of Materials Science & Engineering We present a first-principles study of the spin-polarized transport properties of three planar four-coordinate Fe complexes with different noninnocent ligands sandwiched between two armchair (5,5) single-walled carbon nanotube (SWCNT) electrodes. Theoretical results clearly reveal that the current of the spin-up electrons through three examined molecular junctions is significant larger than that of the spin-down electrons. The low bias conductance is determined by the tail of transmission peak coming from the perturbed lowest unoccupied molecular orbital of the spin-up electrons. The high spin-filter efficiencies (up to 99.0%) are predicted for three planar four-coordinate Fe complexes coupled to SWCNTs. 2013-06-27T06:33:13Z 2019-12-06T19:26:05Z 2013-06-27T06:33:13Z 2019-12-06T19:26:05Z 2012 2012 Journal Article Huang, J., Wang, W., Yang, S., Su, H., Li, Q., & Yang, J. (2012). A theoretical study of spin-polarized transport properties of planar four-coordinate Fe complexes. Chemical Physics Letters, 539-540, 102-106. 0009-2614 https://hdl.handle.net/10356/96121 http://hdl.handle.net/10220/10810 10.1016/j.cplett.2012.05.002 en Chemical physics letters © 2012 Elsevier B.V. |
| spellingShingle | Huang, Jing Wang, Weiyi Yang, Shangfeng Su, Haibin Li, Qunxiang Yang, Jinlong A theoretical study of spin-polarized transport properties of planar four-coordinate Fe complexes |
| title | A theoretical study of spin-polarized transport properties of planar four-coordinate Fe complexes |
| title_full | A theoretical study of spin-polarized transport properties of planar four-coordinate Fe complexes |
| title_fullStr | A theoretical study of spin-polarized transport properties of planar four-coordinate Fe complexes |
| title_full_unstemmed | A theoretical study of spin-polarized transport properties of planar four-coordinate Fe complexes |
| title_short | A theoretical study of spin-polarized transport properties of planar four-coordinate Fe complexes |
| title_sort | theoretical study of spin polarized transport properties of planar four coordinate fe complexes |
| url | https://hdl.handle.net/10356/96121 http://hdl.handle.net/10220/10810 |
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