A new approach to the method of sourcesink potentials for molecular conduction
We rederive the tightbinding sourcesink potential (SSP) equations for ballistic conduction through conjugated molecular structures in a form that avoids singularities. This enables derivation of new results for families of molecular devices in terms of eigenvectors and eigenvalues of the adjacenc... Full description
Journal Title:  The Journal of Chemical Physics 21 November 2015, Vol.143(19) 
Main Author:  Pickup, Barry T. 
Other Authors:  Fowler, Patrick W. , Borg, Martha , Sciriha, Irene 
Format:  Electronic Article 
Language: 
English 
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ID:  ISSN: 00219606 ; EISSN: 10897690 ; DOI: 10.1063/1.4935716 
Link:  http://dx.doi.org/10.1063/1.4935716 
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recordid:  aip_complete10.1063/1.4935716 
title:  A new approach to the method of sourcesink potentials for molecular conduction 
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ispartof:  The Journal of Chemical Physics, 21 November 2015, Vol.143(19) 
description:  We rederive the tightbinding sourcesink potential (SSP) equations for ballistic conduction through conjugated molecular structures in a form that avoids singularities. This enables derivation of new results for families of molecular devices in terms of eigenvectors and eigenvalues of the adjacency matrix of the molecular graph. In particular, we define the transmission of electrons through individual molecular orbitals (MO) and through MO shells. We make explicit the behaviour of the total current and individual MO and shell currents at molecular eigenvalues. A rich variety of behaviour is found. A SSP device has specific insulation or conduction at an eigenvalue of the molecular graph (a root of the characteristic polynomial) according to the multiplicities of that value in the spectra of four defined device polynomials. Conduction near eigenvalues is dominated by the transmission curves of nearby shells. A shell may be inert or active. An inert shell does not conduct at any energy, not even at its own eigenvalue. Conduction may occur at the eigenvalue of an inert shell, but is then carried entirely by other shells. If a shell is active, it carries all conduction at its own eigenvalue. For bipartite molecular graphs (alternant molecules), orbital conduction properties are governed by a pairing theorem. Inertness of shells for families such as chains and rings is predicted by selection rules based on node counting and degeneracy. 
language:  eng 
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identifier:  ISSN: 00219606 ; EISSN: 10897690 ; DOI: 10.1063/1.4935716 
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