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2006 NSTI Nano Industrial Impact Workshop
May 7, 5.00-8.00 pm
Hynes Convention Center
Boston, Massachusetts, USA


 Hiroshi MIZUSEKI - Associate Professor, Institute for Materials Research, Tohoku University

Transport Properties through Ferrocene Molecules by First-principles Calculations and Nonequilibrium Green’s Function Formalism

Hiroshi Mizuseki, Rodion V. Belosludov, A. A. Farajian, Tomoki Uehara, and Yoshiyuki Kawazoe

Molecular devices are potential candidates for this next step, and they would make it possible to realize the most advantageous devices. However, source of expenditure is necessary that such a large number of organic molecules can be obtained by synthetic chemistry, so any means of exploring their properties and behavior in order to predict the relevant properties of a molecule in advance of its synthesis would be extremely useful. Our group has covered a wide range of molecular materials[1] which have potential application in molecular electronics using first-principles calculations and nonequilibrium Green’s function formalism. There are supramolecular enamel wires[2], porphyrin[3, 4] and ferrocene[5] molecules and so on. In this presentation, we will present our recent study on the transport properties of a ferrocene-based molecule wire using the nonequilibrium Green’s function formalism for quantum transport and the density functional theory (DFT) of electronic structures using local orbital basis sets. The ferrocene has high degree of chemical and thermal stability in different environments and a wealth of synthetic methods for the construction of a variety of relatively complex ferrocene-based systems. Molecular wires based on ferrocene molecules are compact and linear, which may allow one to incorporate such wires into bulky molecules to create a shielded molecular wire. Iron substitution by different metals will also affect electron transport through the cyclopentadienyl ring. First, the transport properties of two ferrocenedithiolate systems with different five-member ring connections have been estimated and the results of the calculations reveal that the iron atom enhances the conductivity of the ferrocene molecule compared with all-organic molecules. Moreover, the conductance through the ferrocene molecule depends on the position of sulfur atoms. The molecule has a higher electrical conductivity at low bias when the same cyclopentadienyl ring is connected to an Au electrode by sulfur atoms. The I-V characteristics show that, in this case the transport properties of the molecule have metallic features. The transmission coefficients of ferrocenedithiolate molecules changed with applied bias. This is attributable to the shift of energy levels and the change of molecular orbital shape by the electric field. The several structures of molecular wire based on ferrocene molecules have been proposed and their transport properties have been also estimated and analyzed.

2. R.V.Belosludov, A.A.Farajian, H.Mizuseki, K.Ichinoseki and Y.Kawazoe, Jpn. J. Appl. Phys., 43, 2061 (2004).
3. R.V.Belosludov, A.A.Farajian, H.Baba, H.Mizuseki and Y.Kawazoe, Jpn. J. Appl. Phys., 44, 2823 (2005).
4. A.A.Farajian, R.V.Belosludov, H.Mizuseki and Y.Kawazoe, Thin Solid Films, 499, 269 (2006).
5. Uehara, R.V.Belosludov, A.A.Farajian, H.Mizuseki and Y.Kawazoe, Jpn. J. Appl. Phys., in press.

Dr. Hiroshi Mizuseki received his degree from Tohoku University, Japan, in 1995. He has been working mainly on computational materials science at Institute for Materials Research, Tohoku University. His research interests are theoretical study of transport properties of nanometer-scale systems such as molecular devices and atomic/molecular wires. Dr. Mizuseki has authored/co-authored more than 90 scientific papers.


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