Electron transport through 8-oxoG: NEGF/DFT study

J., Luke S.; Martinez, Antonio; Muniz, Antonio Martinez

doi:10.1007/s10825-017-0989-4

Journal article 1039 views 146 downloads

Electron transport through 8-oxoG: NEGF/DFT study

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

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...

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Published in:	Journal of Computational Electronics
ISSN:	1569-8025 1572-8137
Published:	2017
Online Access:	Check full text
URI:	https://cronfa.swan.ac.uk/Record/cronfa33685
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first_indexed	2017-05-17T13:03:31Z
last_indexed	2018-02-09T05:23:02Z
id	cronfa33685
recordtype	SURis
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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 EEEG 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 Electronic and Electrical Engineering COLLEGE CODE EEEG 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	2017-12-31T03:41:43Z
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score	11.013641

Electron transport through 8-oxoG: NEGF/DFT study

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