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.
| Identifer | oai:union.ndltd.org:bl.uk/oai:ethos.bl.uk:567451 |
| Date | January 2012 |
| Creators | Jones, Gareth |
| Publisher | Cardiff University |
| Source Sets | Ethos UK |
| Detected Language | English |
| Type | Electronic Thesis or Dissertation |
| Source | http://orca.cf.ac.uk/42005/ |
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