Based on the matrix Green's function method combined with hybridtight-binding / density functional theory, we calculate the conductances of aseries of gold-dithiol molecule-gold junctions including benzenedithiol (BDT),benzenedimethanethiol (BDMT), hexanedithiol (HDT), octanedithiol (ODT) anddecanedithiol (DDT). An atomically-contacted extended molecule model is used inour calculation. As an important procedure, we determine the position of theFermi level by the energy reference according to the results from ultravioletphotoelectron spectroscopy (UPS) experiments. After considering theexperimental uncertainty in UPS measurement, the calculated results ofmolecular conductances near the Fermi level qualitatively agree with theexperimental 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).]
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机译：基于矩阵格林函数法结合杂化结合/密度泛函理论，我们计算了一系列金-二硫醇分子-金键合的电导，包括苯二硫醇（BDT），苯二甲硫醇（BDMT），己二硫醇（HDT），辛丹硫醇（ODT） ）anddecanedithiol（DDT）。在我们的计算中使用原子接触的扩展分子模型。作为重要的程序，我们根据紫外光电子能谱（UPS）实验的结果，通过能量参考确定费米能级的位置。考虑到UPS测量中的实验不确定性后，费米能级附近的分子电导的计算结果在质量上与Tao等人的实验值一致。等[{\ it Science} 301，1221（2003）; {\ it J. Am。化学，第125卷，第16164页（2003）； {\它纳米。 Lett。} 4，267（2004）。]
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