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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
first_indexed 2017-05-17T13:03:31Z
last_indexed 2018-02-09T05:23:02Z
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spelling 2017-07-31T14:37:51.2340927 v2 33685 2017-05-17 Electron transport through 8-oxoG: NEGF/DFT study cd433784251add853672979313f838ec 0000-0001-8131-7242 Antonio Martinez Muniz Antonio Martinez Muniz true false 2017-05-17 ACEM 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. Journal Article Journal of Computational Electronics 1569-8025 1572-8137 DFT/NEGF, 8-Oxoguanine, Early disease detection, Cancer 31 12 2017 2017-12-31 10.1007/s10825-017-0989-4 COLLEGE NANME Aerospace, Civil, Electrical, and Mechanical Engineering COLLEGE CODE ACEM Swansea University 2017-07-31T14:37:51.2340927 2017-05-17T10:26:23.6831388 Faculty of Science and Engineering School of Aerospace, Civil, Electrical, General and Mechanical Engineering - Electronic and Electrical Engineering Luke S. J. Wilson 1 Antonio Martinez 2 Antonio Martinez Muniz 0000-0001-8131-7242 3 0033685-17052017102929.pdf wilson2017.pdf 2017-05-17T10:29:29.3870000 Output 756766 application/pdf Version of Record true 2017-05-17T00:00:00.0000000 true eng
title Electron transport through 8-oxoG: NEGF/DFT study
spellingShingle Electron transport through 8-oxoG: NEGF/DFT study
Antonio Martinez Muniz
title_short Electron transport through 8-oxoG: NEGF/DFT study
title_full Electron transport through 8-oxoG: NEGF/DFT study
title_fullStr Electron transport through 8-oxoG: NEGF/DFT study
title_full_unstemmed Electron transport through 8-oxoG: NEGF/DFT study
title_sort Electron transport through 8-oxoG: NEGF/DFT study
author_id_str_mv cd433784251add853672979313f838ec
author_id_fullname_str_mv cd433784251add853672979313f838ec_***_Antonio Martinez Muniz
author Antonio Martinez Muniz
author2 Luke S. J. Wilson
Antonio Martinez
Antonio Martinez Muniz
format Journal article
container_title Journal of Computational Electronics
publishDate 2017
institution Swansea University
issn 1569-8025
1572-8137
doi_str_mv 10.1007/s10825-017-0989-4
college_str Faculty of Science and Engineering
hierarchytype
hierarchy_top_id facultyofscienceandengineering
hierarchy_top_title Faculty of Science and Engineering
hierarchy_parent_id facultyofscienceandengineering
hierarchy_parent_title Faculty of Science and Engineering
department_str School of Aerospace, Civil, Electrical, General and Mechanical Engineering - Electronic and Electrical Engineering{{{_:::_}}}Faculty of Science and Engineering{{{_:::_}}}School of Aerospace, Civil, Electrical, General and Mechanical Engineering - Electronic and Electrical Engineering
document_store_str 1
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description 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.
published_date 2017-12-31T13:14:30Z
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score 11.247077

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