Contact-structure dependence of transport properties of a single organic molecule between Au electrodes

Physical Review B - Condensed Matter and Materials Physics

Volumn 73, Issue 23, 2006, Pages

  Kondo, Hisashi ^a,b   Kino, Hiori ^b   Nara, Jun ^b   Ozaki, Taisuke ^c   Ohno, Takahisa ^a,b  

^a INSTITUTE OF INDUSTRIAL SCIENCE   (Japan)

^b NATIONAL INSTITUTE FOR MATERIALS SCIENCE   (Japan)

^c NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33745093785     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.73.235323     Document Type: Article

References (38)

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34. We make a comparison between the density of states for each atom of the BDT molecule in the on-top contact structure with seven 3×3 Au layers and the BDT molecule calculated by OpenMX and TAPP code under the same condition. TAPP code is a simulation package of plane wave pseudopotential method based on the DFT [M. Tsukada, Computer program package TAPP (University of Tokyo, Tokyo, 1983-2004);
35. J. Yamauchi, M. Tsukada, S. Watanabe, and O. Sugino, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.54.5586 54, 5586 (1996)]. There is no notable difference between these results and the HOMO and LUMO are located around Fermi energy.
36. A peak of the transmission in the junction systems of the BDT molecule sandwiched between Pt(111) electrodes, which have the band edge of the d -state around the Fermi energy, appears at near the Fermi energy [W. T. Geng, H. Kondo, J. Nara, and T. Ohno, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.72.125421 72, 125421 (2005)]
37. In the junction systems of the BDT molecule sandwiched between Al(111) electrodes, on the other hand, the transmission is ∼0.02 at the Fermi energy [H. Kondo (unpublished)]. The Al atom does not have d -state around the Fermi energy.
38. In the system of the Al nanowire sandwiched between Al(001) electrodes, the comparison between the transmission of the system with the atomic electrodes and the jellium electrodes has been studied [Y. Fujimoto, Y. Asari, H. Kondo, J. Nara, and T. Ohno, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.72.113407 72, 113407 (2005)]. The Al atom does not have d -state around the Fermi energy. There is no difference of energy regions existed the transmission, although a curve of the transmission for the system with the atomic electrodes is different from the one for the system with jellium electrodes.