Charge Transport Properties of Molecular Junctions built from Dithiol Polyenes

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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.
30 pages, 7 figures

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Materials Science

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http://salesiana.dossiersoluciones.com/handle/123456789/105567

Consulte el texto completo en el siguiente enlace:

https://arxiv.org/abs/cond-mat/0512351
 http://arxiv.org/abs/cond-mat/0512351

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arXiv