第一原理計算によるメタロセン分子の導電性評価

抄録

  The transport properties of a single ferrocene have been investigated using the nonequilibrium Green's function formalism for quantum transport and the density functional theory of electronic structures using local orbital basis set. It is found that the conductance of a single ferrocenedithiolate molecule depends on the position of the sulfur atoms. The conductance properties of a metallocene are characterized by the molecular orbitals with the large contribution of metal atom. In the case of ferrocenedithiolate, the orbitals with Fe contribution near Fermi level affect significantly on electron transport. Therefore, the higher conductance through ferrocene will be expected as comparable with magnesocene under applying bias.