Please use this identifier to cite or link to this item: https://hdl.handle.net/20.500.11851/10466
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dc.contributor.authorDemir, Busra-
dc.contributor.authorMohammad, Hashem-
dc.contributor.authorAnantram, M. P.-
dc.contributor.authorÖren, Ersin Emre-
dc.date.accessioned2023-07-14T20:17:06Z-
dc.date.available2023-07-14T20:17:06Z-
dc.date.issued2023-
dc.identifier.issn1463-9076-
dc.identifier.issn1463-9084-
dc.identifier.urihttps://doi.org/10.1039/d2cp05009a-
dc.identifier.urihttps://hdl.handle.net/20.500.11851/10466-
dc.description.abstractDNA's charge transfer and self-assembly characteristics have made it a hallmark of molecular electronics for the past two decades. A fast and efficient charge transfer mechanism with programmable properties using DNA nanostructures is required for DNA-based nanoelectronic applications and devices. The ability to integrate DNA with inorganic substrates becomes critical in this process. Such integrations may affect the conformation of DNA, altering its charge transport properties. Thus, using molecular dynamics simulations and first-principles calculations in conjunction with Green's function approach, we explore the impact of the Au (111) substrate on the conformation of DNA and analyze its effect on the charge transport. Our results indicate that DNA sequence, leading to its molecular conformation on the Au substrate, is critical to engineer charge transport properties. We demonstrate that DNA fluctuates on a gold substrate, sampling various distinct conformations over time. The energy levels, spatial locations of molecular orbitals and the DNA/Au contact atoms can differ between these distinct conformations. Depending on the sequence, at the HOMO, the charge transmission differs up to 60 times between the top ten conformations. We demonstrate that the relative positions of the nucleobases are critical in determining the conformations and the coupling between orbitals. We anticipate that these results can be extended to other inorganic surfaces and pave the way for understanding DNA-inorganic interface interactions for future DNA-based electronic device applications.en_US
dc.description.sponsorshipNSF ECCS [1807391, 1807555]; International Doctoral Research Fellowship [TUBITAK 2214-A]en_US
dc.description.sponsorshipWe acknowledge NSF ECCS Grant Numbers 1807391 and 1807555. We acknowledge using the Hyak supercomputer system at the University of Washington and TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA resources). Busra Demir further acknowledges a TUBITAK 2214-A International Doctoral Research Fellowship.en_US
dc.language.isoenen_US
dc.publisherRoyal Soc Chemistryen_US
dc.relation.ispartofPhysical Chemistry Chemical Physicsen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectConductanceen_US
dc.titleDna-Au (111) Interactions and Transverse Charge Transport Properties for Dna-Based Electronic Devicesen_US
dc.typeArticleen_US
dc.departmentTOBB ETÜen_US
dc.identifier.volume25en_US
dc.identifier.issue24en_US
dc.identifier.startpage16570en_US
dc.identifier.endpage16577en_US
dc.authoridDemir, Busra/0000-0002-3911-2291-
dc.authoridOren, Ersin Emre/0000-0001-5902-083X-
dc.identifier.wosWOS:001004938000001en_US
dc.identifier.scopus2-s2.0-85163537772en_US
dc.institutionauthor-
dc.identifier.pmid37309195en_US
dc.identifier.doi10.1039/d2cp05009a-
dc.authorwosidDemir, Busra/W-1919-2018-
dc.authorwosidOren, Ersin Emre/AGQ-5958-2022-
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.identifier.scopusqualityQ1-
item.openairetypeArticle-
item.languageiso639-1en-
item.grantfulltextnone-
item.fulltextNo Fulltext-
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
item.cerifentitytypePublications-
crisitem.author.dept02.2. Department of Biomedical Engineering-
Appears in Collections:PubMed İndeksli Yayınlar Koleksiyonu / PubMed Indexed Publications Collection
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection
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