Berlin 2005 – scientific programme

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O: Oberflächenphysik

O 36: Postersitzung (Elektronische Struktur, Grenzfl
äche fest-flüssig, Halbleiteroberfl
ächen und -grenzfl
ächen, Nanostrukturen, Oberfl
ächenreaktionen, Teilchen und Cluster, Struktur und Dynamik reiner Oberfl
ächen)

O 36.59: Poster

Monday, March 7, 2005, 15:00–18:00, Poster TU F

Transport through a benzene-dithiolate molecule — •Volodymyr Maslyuk¹, Thomas Bredow², and Ingrid Mertig¹ — ¹Fachbereich Physik, Marthin-Luther-Universität Halle-Wittenberg, Von-Seckendorff-Platz 1, 06099 Halle — ²Theoretische Chemie Institut, Universität Hannover, Am Kleinen Felde 30, 30167 Hannover

We present the results of a theoretical investigation of the transport properties of a benzene-dithiolate molecule between Cu contacts. The electronic properties were calculated within the framework of density functional theory using a linear combination of atomic orbitals. The structure relaxation of the molecule at the surface and between the leads was performed by means of a semi-empirical method MSINDO [1]. The parameters were fitted to various experimental data and results of first principles calculations of structure and energy. The non-equilibrium Green’s function formalism was applied to investigate the transport properties. The conductance is discussed as a function of the deformation of the molecule.

[1] B. Ahlswede, K. Jug, J. Comput. Chem. 20 (1998) 563; B. Ahlswede, K. Jug, J. Comput. Chem. 20 (1998) 572.