Use this URL to cite or link to this record in EThOS:
Title: Investigation of the electronic conduction of large molecules via semi-empirical electronic structure techniques
Author: Jones, Gareth
ISNI:       0000 0004 2734 812X
Awarding Body: Cardiff University
Current Institution: Cardiff University
Date of Award: 2012
Availability of Full Text:
Access from EThOS:
Access from Institution:
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.
Supervisor: Not available Sponsor: Not available
Qualification Name: Thesis (Ph.D.) Qualification Level: Doctoral
EThOS ID:  DOI: Not available
Keywords: QC Physics