Charge Transport Properties of Molecular Junctions Built from Dithiol Polyenes |
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Authors: | Alexander Schnurpfeil Martin Albrecht |
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Affiliation: | 1.Institute for Theoretical Chemistry,University of Cologne,K?ln,Germany;2.Theoretical Chemistry FB08,University Siegen,Siegen,Germany |
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Abstract: | We present a study of the charge transmission behavior of a series of dithiol polyenes in the context of molecular junctions. Using the Landauer theory and zero voltage approximation the Green’s functions of the inserted molecules are calculated from a fully ab initio wave function based procedure. Various possibilities in approximating the correlation space are explored and quantitatively evaluated. Our results show that the transmission behavior of a molecular junction is not a monotonic function of the length of the employed molecule. Moreover, we introduce the analytic solution of a suitable model system to countercheck the ab initio results and find a remarkable degree of correspondence. |
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Keywords: | Ab initio methods Electronic correlation Charge transport |
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