Spin filter effect of manganese phthalocyanine contacted with single-walled carbon nanotube electrodes

Xin Shen, Lili Sun, Enrico Benassi, Ziyong Shen, Xingyu Zhao, Stefano Sanvito, Shimin Hou

Research output: Contribution to journalArticlepeer-review

47 Citations (Scopus)

Abstract

We present a theoretical study of the spin transport through a manganese phthalocyanine (MnPc) molecule sandwiched between two semi-infinite armchair single-walled carbon nanotube (SWCNT) electrodes. Ab initio modeling is performed by combing the nonequilibrium Green's function formalism with spin density functional theory. Our calculations show that MnPc not only can act as a nearly perfect spin filter, but also has a large transmission around the Fermi level, which is dominated by the highest occupied molecule orbital (HOMO). The HOMO of MnPc is found to be a singly filled doubly degenerate molecular orbital, where the electrodes' Fermi level can easily pin. The spin filter effect of MnPc is very robust regardless of whether the open ends of the SWCNT electrodes are terminated by hydrogen, fluorine, or carbon dimers, demonstrating its promising applications in future molecular spintronics.

Original languageEnglish
Article number054703
JournalJournal of Chemical Physics
Volume132
Issue number5
DOIs
Publication statusPublished - 16 Feb 2010
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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