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Electron transport through 8-oxoG: NEGF/DFT study
Journal of Computational Electronics
Swansea University Author: Antonio Martinez Muniz
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DOI (Published version): 10.1007/s10825-017-0989-4
Abstract
We present a first-principles study of the conductance of Guanine and 8-Oxoguanine (8-oxoG) attached to Au(111) electrodes. Cellular levels of 8-oxoG have been found in larger concentrations in cancer patients. The current through the structure was calculated using a DFT–NEGF formalism. We have comp...
Published in: | Journal of Computational Electronics |
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ISSN: | 1569-8025 1572-8137 |
Published: |
2017
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Online Access: |
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URI: | https://cronfa.swan.ac.uk/Record/cronfa33685 |
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Abstract: |
We present a first-principles study of the conductance of Guanine and 8-Oxoguanine (8-oxoG) attached to Au(111) electrodes. Cellular levels of 8-oxoG have been found in larger concentrations in cancer patients. The current through the structure was calculated using a DFT–NEGF formalism. We have compared flat and pyramidal electrode geometries and show that there is a measurable difference between the I–V characteristics of the pristine molecule and the 8-oxoG. For a flat electrode geometry, 8-oxoG produces a 2.57 (18.3) times increase in current than the corresponding counterpart at 3 V with a bond separation of 1.2 Å (2.4 Å). This can be attributed to molecular orbital energies shifting at the junction. Overall the flat geometry produces larger currents. We have also investigated the sensitivity of the current to the electrode molecule separation. For the flat geometry, the current dropped approximately 80% (97%) for 8-oxoG (pristine Guanine) with the doubling of the electrode separation. |
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Keywords: |
DFT/NEGF, 8-Oxoguanine, Early disease detection, Cancer |
College: |
Faculty of Science and Engineering |