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Título

Addressing the environment electrostatic effect on ballistic electron transport in large systems: A QM/MM-NEGF approach

AutorFeliciano, Gustavo Troiano; Sanz-Navarro, Carlos F. CSIC; Domingues Coutinho-Neto, Mauricio; Ordejón, Pablo CSIC ORCID; Scheicher, Ralph H.; Reily Rocha, Alexandre
Fecha de publicación2018
EditorAmerican Chemical Society
CitaciónJournal of Physical Chemistry B 122(2): 485-492 (2018)
ResumenThe 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.
Versión del editorhttps://doi.org/10.1021/acs.jpcb.7b03475
URIhttp://hdl.handle.net/10261/199017
DOI10.1021/acs.jpcb.7b03475
ISSN1520-6106
E-ISSN1520-5207
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