Acta Phys. -Chim. Sin. ›› 2007, Vol. 23 ›› Issue (10): 1577-1582.doi: 10.3866/PKU.WHXB20071016

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Influence of the Distance of Electrodes on the Inelastic Electron Tunneling Spectra of 4,4’-biphenyldithiol Molecular Device

ZOU Bin; LI Zong-Liang; SONG Xiu-Neng; LIU Lan-Feng; WANG Chuan-Kui   

  1. College of Physics and Electronics, Shandong Normal University, Jinan 250014, P. R. China
  • Received:2007-05-14 Revised:2007-07-09 Published:2007-10-01
  • Contact: WANG Chuan-Kui E-mail:ckwang@sdnu.edu.cn

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Abstract: A first-principle computational method based on the hybrid density functional theory was used to calculate the inelastic electron tunneling spectra (IETS) of 4,4’-biphenyldithiol molecular electronic devices. The influence of distance of electrodes on the IETS was investigated. The molecular geometric structures and the IETS were studied for different distances between two gold electrodes. When the distance of the electrodes changed, the numerical results showed that the IETS had a sensitive variation, which demonstrated that the IETS was a good method to explore microstructure of molecular devices. The vibrational modes with direction perpendicular to the electrode surface gave a great contribution to the IETS.

Key words: Inelastic electron tunneling spectra, Distance of electrodes, Molecular electronics