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Investigation of the electronic conduction of large molecules via semi-empirical electronic structure techniques

Jones, Gareth 2012. Investigation of the electronic conduction of large molecules via semi-empirical electronic structure techniques. PhD Thesis, Cardiff University.
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Abstract

In this thesis a new computer code is developed to perform non-equilibrium Green’s function based calculations of electronic transmission, using a Hamiltonian computed from self consistent extended Hückle theory as input. Individual elements of this code are tested to ensure correctness. To evaluate its usefulness, the code is tested on porphyrin based systems against the more traditional density functional theory methods of generating the required Hamiltonian. It is then used on more complex porphyrin systems, and comments are made on the use of porphyrin in molecular electronics. Finally it is used on DNA based systems too large to be dealt with efficiently via density functional theory to provide predictions of the effects of DNA structure on its conductance.

Item Type: Thesis (PhD)
Status: Unpublished
Schools: Physics and Astronomy
Subjects: Q Science > QC Physics
Uncontrolled Keywords: Iterative Extended Huckel Theory; Density Function Theory; Non-equilibrium Green's Functions; Molecular Electronics; Porphyrin conductivity; DNA conductivity; EH Transport;
Funders: EPSRC
Date of First Compliant Deposit: 30 March 2016
Last Modified: 24 Oct 2017 12:10
URI: http://orca.cf.ac.uk/id/eprint/42005

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