摘要A first-principles computational method is developed to study the inelastic electron tunnelling spectroscopy (IETS) of 4,4'-biphenyldithiol molecular junction with three different contact structures between the molecule and electrodes in the nonresonant regime. The obtained distinct IETS can be used to resolve the geometrical structure of the molecular junction. The computational results demonstrate that the IETS has certain selection rule for vibrational modes, where the longitudinal modes with the same direction as the tunnelling current have greatest contribution to the IETS. The thermal effect on the IETS is also displayed.
Abstract：A first-principles computational method is developed to study the inelastic electron tunnelling spectroscopy (IETS) of 4,4'-biphenyldithiol molecular junction with three different contact structures between the molecule and electrodes in the nonresonant regime. The obtained distinct IETS can be used to resolve the geometrical structure of the molecular junction. The computational results demonstrate that the IETS has certain selection rule for vibrational modes, where the longitudinal modes with the same direction as the tunnelling current have greatest contribution to the IETS. The thermal effect on the IETS is also displayed.
ZOU Bin;LI Zong-Liang;SONG Xiu-Neng;WANG Chuan-Kui. Simulation of Inelastic Electron Tunnelling Spectroscopy on Different Contact Structures in 4,4'-Biphenyldithiol Molecular Junctions[J]. 中国物理快报, 2008, 25(1): 254-257.
ZOU Bin, LI Zong-Liang, SONG Xiu-Neng, WANG Chuan-Kui. Simulation of Inelastic Electron Tunnelling Spectroscopy on Different Contact Structures in 4,4'-Biphenyldithiol Molecular Junctions. Chin. Phys. Lett., 2008, 25(1): 254-257.
[1] Ning Z Y et al 2005 Chin. Phys. Lett. 22 1634 [2] Li Z L, Zou B, Wang C K and Luo Y 2006 Phys. Rev. B 73 075326 [3] Stipe B C, Rezaei M A and Ho W 1998 Science 280 1732 [4] Kushmerick J G et al 2004 Nano Lett. 4 639 [5] Wang W, Lee T, Kretzschmar I and Reed M A 2004 NanoLett. 4 643 [6] Yu L H, Zangmeister C D, and Kushmerick J G 2007 Phys. Rev. Lett. 98 206803 [7] Troisi A and Ratner M A 2006 Nano Lett. 6 1784 [8] Galperin M, Ratner M A and Nitzan A 2004 Nano Lett. 4 1605 [9] Jiang J, Kula M, Lu W and Luo Y 2005 Nano Lett. 5 1551 [10] Jiang J, Kula M and Luo Y 2006 J. Chem. Phys. 124 034708 [11] Kula M, Jiang J and Luo Y 2006 Nano Lett. 61693 [12] Lee J O et al 2003 Nano Lett. 3 113 [13] Dadosh T et al 2005 Nature 436 677 [14] Xue Y and Ratner M A 2003 Phys. Rev. B 68115406 [15] Kim Y H, Jang S S and Goddard III W A 2005 J. Chem.Phys. 122 244703 [16] Wang C K, Fu Y and Luo Y 2001 Phys. Chem. Chem.Phys. 3 5017 [17] Wang C K and Luo Y 2003 J. Chem. Phys. 1194923 [18] Becke A D 1988 Phys. Rev. A 38 3098 [19] Frisch M J et al 2003 Gaussian 03, Gaussian, Inc.,Pittsburgh PA [20] Jiang J, Wang C K and Luo Y 2006 Quantum Chemistryfor Molecular Electronics (Sweden: Royal Institute of Technology)QCME-V1.1
2008, Vol. 25 
