A bipodal dicyano anchor unit for single-molecule spintronic devices

Yuta Tsuji, Takayuki Semoto, Kazunari Yoshizawa

研究成果: ジャーナルへの寄稿記事

2 引用 (Scopus)

抄録

The conductance through single 7,7,8,8-tetracyanoquinodimethane (TCNQ) connected to gold electrodes is studied with the nonequilibrium Green's function method combined with density functional theory. The aim of the study is to derive the effect of a dicyano anchor group, =C(CN)2, on energy level alignment between the electrode Fermi level and a molecular energy level. The strong electron-withdrawing nature of the dicyano anchor group lowers the LUMO level of TCNQ, resulting in an extremely small energy barrier for electron injection. At zero bias, electron transfer from electrodes easily occurs and, as a consequence, the anion radical state of TCNQ with a magnetic moment is formed. The unpaired electron in the TCNQ anion radical causes an exchange splitting between the spin-α and spin-β transmission spectra, allowing the single TCNQ junction to act as a spin-filtering device.

元の言語英語
ページ(範囲)2470-2475
ページ数6
ジャーナルChemPhysChem
14
発行部数11
DOI
出版物ステータス出版済み - 8 5 2013

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Magnetoelectronics
Anchors
Molecules
electrodes
molecular energy levels
anions
molecules
electrons
Electron energy levels
Electrodes
Anions
Electrons
electron transfer
Green's functions
magnetic moments
energy levels
alignment
Electron injection
injection
gold

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Atomic and Molecular Physics, and Optics

これを引用

A bipodal dicyano anchor unit for single-molecule spintronic devices. / Tsuji, Yuta; Semoto, Takayuki; Yoshizawa, Kazunari.

:: ChemPhysChem, 巻 14, 番号 11, 05.08.2013, p. 2470-2475.

研究成果: ジャーナルへの寄稿記事

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