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 |
| 巻 | 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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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
}
TY - JOUR
T1 - A bipodal dicyano anchor unit for single-molecule spintronic devices
AU - Tsuji, Yuta
AU - Semoto, Takayuki
AU - Yoshizawa, Kazunari
PY - 2013/8/5
Y1 - 2013/8/5
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=84881178289&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84881178289&partnerID=8YFLogxK
U2 - 10.1002/cphc.201300136
DO - 10.1002/cphc.201300136
M3 - Article
VL - 14
SP - 2470
EP - 2475
JO - ChemPhysChem
JF - ChemPhysChem
SN - 1439-4235
IS - 11
ER -