Hsu, Chao-Ping and Marcus, R. A. (1997) A sequential formula for electronic coupling in long range bridge-assisted electron transfer: Formulation of theory and application to alkanethiol monolayers. Journal of Chemical Physics, 106 (2). pp. 584-598. ISSN 0021-9606 http://resolver.caltech.edu/CaltechAUTHORS:HSUjcp97
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A recursion relation is formulated for the Green's function for calculating the effective electron coupling in bridge-assisted electronic transfer systems, within the framework of the tight-binding Hamiltonian. The recursion expression relates the Green's function of a chain bridge to that of the bridge that is one unit less. It is applicable regardless of the number of orbitals per unit. This method is applied to the system of a ferrocenylcarboxy-terminated alkanethiol on the Au(111) surface. At larger numbers of bridge units, the effective coupling strength shows an exponential decay as the number of methylene(–CH2–) units increases. This sequential formalism shows numerical stability even for a very long chain bridge and, since it uses only small matrices, requires much less computer time for the calculation. Identical bridge units are not a requirement, and so the method can be applied to more complicated systems.
|Additional Information:||©1997 American Institute of Physics. (Received 23 May 1996; accepted 3 October 1996) It is a pleasure to acknowledge the support of the National Science Foundation, the Office of Naval Research, and NEDO (Japan), and the very helpful comments of Mark Ratner and Aseem Mehta.|
|Subject Keywords:||monolayers; charge transfer states; organic compounds; Green's function methods; tight-binding calculations; recursion method|
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|Deposited By:||Archive Administrator|
|Deposited On:||12 Mar 2006|
|Last Modified:||26 Dec 2012 08:47|
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