TY - JOUR
T1 - A bipodal dicyano anchor unit for single-molecule spintronic devices
AU - Tsuji, Yuta
AU - Semoto, Takayuki
AU - Yoshizawa, Kazunari
N1 - Copyright:
Copyright 2013 Elsevier B.V., All rights reserved.
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.
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U2 - 10.1002/cphc.201300136
DO - 10.1002/cphc.201300136
M3 - Article
C2 - 23740555
AN - SCOPUS:84881178289
VL - 14
SP - 2470
EP - 2475
JO - ChemPhysChem
JF - ChemPhysChem
SN - 1439-4235
IS - 11
ER -