Efficient spin filtering through cobalt-based extended metal atom chains

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)

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
• 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