Transport Properties through Individual Molecules by First Principles Calculations and Nonequilibrium Green’s Function Formalism
H. Mizuseki, R.V. Belosludov, A.A. Farajian, O.V. Pupysheva and Y. Kawazoe
Tohoku University, JP
first principles calculations
Our group has covered a wide range of molecular molecules which have potential application in molecular electronics using first-principles calculations and nonequilibrium Green’s function formalism; supramolecular enamel wires (covered wires) , connection between organic molecules and metal electrodes , self-assembled nanowires on silicon surface. Moreover we examine electronic transport properties through small molecules for a building block, such as benzene , bent carbon nanotube , DNA, porphyrin and ferrocene molecules and so on. In this presentation, we will present recent investigations related to nanoscale devices, using molecular orbital analysis.
 R. V. Belosludov, A. A. Farajian, H. Baba, H. Mizuseki, and Y. Kawazoe, Jpn. J. Appl. Phys., 44 (2005) 2823.
 C. Majumder, H. Mizuseki, and Y. Kawazoe, J. Chem. Phys., 118 (2003) 9809.
 F. Jiang, Y. X. Zhou, H. Chen, R. Note, H. Mizuseki, and Y. Kawazoe, Phys. Rev. B, 72 (2005) 155408.
 A. A. Farajian, B. I. Yakobson, H. Mizuseki, and Y. Kawazoe, Phys. Rev. B, 67 (2003) 205423.
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Nanotech 2006 Conference Program Abstract