Issue 65, 2015
From the journal:

RSC Advances

Spin transport of dibenzotetraaza[14]annulene complexes with first row transition metals

Q. H. Wu,a   P. Zhao,*a   Y. Su,a   S. J. Li,a   J. H. Guoa  and  G. Chen*a  

* Corresponding authors

a School of Physics and Technology, University of Jinan, Jinan 250022, People's Republic of China
E-mail: ss_zhaop@ujn.edu.cn, ss_cheng@ujn.edu.cn
Tel: +86 0531 82769008

Abstract

Based on spin-polarized first-principles density functional theory in conjunction with the nonequilibrium Green's function method, the spin transport properties of transition metal (TM)–dibenzotetraaza[14]annulene (DBTAA) complexes (TM = Ti, V, Cr, Mn, Fe, Co, Ni, and Cu) sandwiched between two Au electrodes are investigated. The results show that Fe– and Co–DBTAA can display perfect spin filtering behavior in a wide bias voltage region. Moreover, it is found that the connected position of anchoring groups on the complexes affect significantly the spin filtering efficiency. The observed spin filtering behavior is explained by the spin-resolved transmission spectrum and molecular projected self-consistent Hamiltonian state analyses.

Graphical abstract: Spin transport of dibenzotetraaza[14]annulene complexes with first row transition metals

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Article information

DOI
https://doi.org/10.1039/C5RA07456H
Article type
Paper
Submitted
24 Apr 2015
Accepted
10 Jun 2015
First published
10 Jun 2015

RSC Adv., 2015,5, 52938-52944

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Spin transport of dibenzotetraaza[14]annulene complexes with first row transition metals

Q. H. Wu, P. Zhao, Y. Su, S. J. Li, J. H. Guo and G. Chen, RSC Adv., 2015, 5, 52938 DOI: 10.1039/C5RA07456H

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