Physics – Condensed Matter – Mesoscale and Nanoscale Physics
Scientific paper
2005-04-22
Phys.Rev. B 72, 155403 (2005)
Physics
Condensed Matter
Mesoscale and Nanoscale Physics
12 pages,8 figures
Scientific paper
10.1103/PhysRevB.72.155403
Based on the matrix Green's function method combined with hybrid tight-binding / density functional theory, we calculate the conductances of a series of gold-dithiol molecule-gold junctions including benzenedithiol (BDT), benzenedimethanethiol (BDMT), hexanedithiol (HDT), octanedithiol (ODT) and decanedithiol (DDT). An atomically-contacted extended molecule model is used in our calculation. As an important procedure, we determine the position of the Fermi level by the energy reference according to the results from ultraviolet photoelectron spectroscopy (UPS) experiments. After considering the experimental uncertainty in UPS measurement, the calculated results of molecular conductances near the Fermi level qualitatively agree with the experimental values measured by Tao et. al. [{\it Science} 301, 1221 (2003); {\it J. Am. Chem. Soc.} 125, 16164 (2003); {\it Nano. Lett.} 4, 267 (2004).]
Chen Jingzhe
Han Rushan
Hou Shimin
Liang Zhenyu
Ning Zhanyu
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