Acta Phys. -Chim. Sin. ›› 2006, Vol. 22 ›› Issue (02): 161-166.doi: 10.3866/PKU.WHXB20060207

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First-principles Calculation of the Conductance of the Al-C60-Al Junction

HUANG Biao; ZHANG Jia-xing; LI Rui; SHEN Zi-yong; HOU Shi-min; ZHAO Xingyu; XUE Zeng-quan; WU Quan-de   

  1. Key Laboratory for the Physics and Chemistry of Nanodevices of Ministry of Education, School of Electronics Engineering and Computer Science, Peking University, Beijing 100871, P.R. China
  • Received:2005-07-01 Revised:2005-09-23 Published:2006-01-22
  • Contact: SHEN Zi-yong E-mail:szy@ele.pku.edu.cn

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Abstract: The conductance of an Al-C60-Al molecule junction is calculated using a density functional theory combined with Green′s function method. When the molecule is connected to the electrodes and allowed to relax, resonant conductance is the main feature of the transport properties of the Al-C60-Al molecule junction. The conductance around the Fermi level is determined to be about 1.14G0 (G0=2e2/h). Analysis of the density of states projected onto the frontier molecular orbitals of the C60 molecule shows that electron transport occurs primarily through the lowest unoccupied molecular orbital (LUMO) and the second lowest unoccupied molecular orbital (LUMO+1) of C60. The dependence of the junction conductance on the distance between the C60 molecule and the electrodes is also discussed.

Key words: Al-C60-Al molecule junction, Electron transport, Density functional theory, Green′s function method