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Addressing the Environment Electrostatic Effect on Ballistic Electron Transport in Large Systems: A QM/MM-NEGF Approach
Univ Estadual Paulista UNESP, Inst Quim, Dept Fis Quim, Araraquara.ORCID iD: 0000-0001-5559-5919
CSIC, Catalan Inst Nanosci & Nanotechnol ICN2, Campus UAB, Barcelona; Barcelona Inst Sci & Technol, Campus UAB, Barcelona.
Univ Fed ABC, Ctr Ciencias Nat & Humanas, Santo Andre.
CSIC, Catalan Inst Nanosci & Nanotechnol ICN2, Campus UAB, Barcelona; Barcelona Inst Sci & Technol, Campus UAB, Barcelona .
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2018 (English)In: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 122, no 2, p. 485-492Article in journal (Refereed) Published
Abstract [en]

The effects of the environment in nanoscopic materials can play a crucial role in device design. Particularly in biosensors, where the system is usually embedded in a solution, water and ions have to be taken into consideration in atomistic simulations of electronic transport for a realistic description of the system. In this work, we present a methodology that combines quantum mechanics/molecular mechanics methods (QM/MM) with the nonequilibrium Green’s function framework to simulate the electronic transport properties of nanoscopic devices in the presence of solvents. As a case in point, we present further results for DNA translocation through a graphene nanopore. In particular, we take a closer look into general assumptions in a previous work. For this sake, we consider larger QM regions that include the first two solvation shells and investigate the effects of adding extra k-points to the NEGF calculations. The transverse conductance is then calculated in a prototype sequencing device in order to highlight the effects of the solvent.

Place, publisher, year, edition, pages
2018. Vol. 122, no 2, p. 485-492
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-343858DOI: 10.1021/acs.jpcb.7b03475ISI: 000423140600010PubMedID: 28721724OAI: oai:DiVA.org:uu-343858DiVA, id: diva2:1187161
Funder
Swedish Research CouncilEU, Horizon 2020, 676598Available from: 2018-03-02 Created: 2018-03-02 Last updated: 2018-03-02Bibliographically approved

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Scheicher, Ralph H.

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