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...

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Main Authors: Huang, Jing, Wang, Weiyi, Yang, Shangfeng, Su, Haibin, Li, Qunxiang, Yang, Jinlong
Other Authors: School of Materials Science & Engineering
Format: Article
Language:English
Published: 2013
Online Access:https://hdl.handle.net/10356/96121
http://hdl.handle.net/10220/10810
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Institution: Nanyang Technological University
Language: English
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spelling sg-ntu-dr.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.
institution Nanyang Technological University
building NTU Library
country Singapore
collection DR-NTU
language English
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.
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
format Article
author Huang, Jing
Wang, Weiyi
Yang, Shangfeng
Su, Haibin
Li, Qunxiang
Yang, Jinlong
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
author_sort Huang, Jing
title 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_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_sort theoretical study of spin-polarized transport properties of planar four-coordinate fe complexes
publishDate 2013
url https://hdl.handle.net/10356/96121
http://hdl.handle.net/10220/10810
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