Quantum transport of single molecules and molecular devices

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Bibliographic Information

Other Title
  • 単一分子の量子輸送過程と分子デバイス
  • 単一分子の量子輸送過程と分子デバイス--量子化学からの視点
  • タンイツ ブンシ ノ リョウシ ユソウ カテイ ト ブンシ デバイス リョウシ カガク カラ ノ シテン
  • −A view from quantum chemistry−
  • −量子化学からの視点−

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Description

<p>Methods of conductance (transmission probability) calculation for molecular wires are discussed on the basis of a molecular orbital theory. A relationship exists between molecular conductance and molecular orbitals. When electrodes are attached to sites where the amplitude of frontier orbitals such as the highest occupied and lowest unoccupied molecular orbitals is large, a high electrical current is expected. This indicates that molecular conductance is changed when electrodes are attached to different atomic sites. The damping factor for the conductance of a polyacene series is predicted to be small by density-functional-theory calculations, compared to that for typical p-conjugated molecules. It does not significantly decrease with an increase in molecular length.</p>

Journal

  • Oyo Buturi

    Oyo Buturi 74 (8), 1039-1044, 2005-08-10

    The Japan Society of Applied Physics

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