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Electron transport through 8-oxoG: NEGF/DFT study

Luke S. J. Wilson, Antonio Martinez, Antonio Martinez Muniz Orcid Logo

Journal of Computational Electronics

Swansea University Author: Antonio Martinez Muniz Orcid Logo

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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...

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Published in: Journal of Computational Electronics
ISSN: 1569-8025 1572-8137
Published: 2017
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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.
Keywords: DFT/NEGF, 8-Oxoguanine, Early disease detection, Cancer
College: Faculty of Science and Engineering

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