Georgiev, V. and McGrady, J.E. (2010) Efficient spin filtering through cobalt-based extended metal atom chains. Inorganic Chemistry, 49(12), (doi: 10.1021/ic100493t)
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Abstract
Density functional theory in conjunction with nonequilibrium Green’s functions has been used to explore charge transport through the cobalt-based extended metal atom chain, Co3(dpa)4(NCS)2. The isolated molecule has a doublet ground state, and the singly occupied σ nonbonding orbital proves to be the dominant transport channel, providing spin filtering efficiencies in excess of 90%. The metal chain differs from typical organic conductors in that the π orbitals that form the contact with the gold electrode are orthogonal to the transport channel. As a result, the rehybridization of these π levels by the applied electric field has only a minor impact on the current, allowing spin filtering to persist even at biases in excess of 1 V.
Item Type: | Articles |
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Keywords: | DFT, NEGF, electron transport in inorganic molecules |
Status: | Published |
Refereed: | Yes |
Glasgow Author(s) Enlighten ID: | McGrady, Prof John and Georgiev, Professor Vihar |
Authors: | Georgiev, V., and McGrady, J.E. |
Subjects: | Q Science > QD Chemistry |
College/School: | College of Science and Engineering > School of Engineering > Electronics and Nanoscale Engineering College of Science and Engineering > School of Chemistry |
Journal Name: | Inorganic Chemistry |
ISSN: | 0020-1669 |
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