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Título: | Addressing the environment electrostatic effect on ballistic electron transport in large systems: A QM/MM-NEGF approach |
Autor: | Feliciano, Gustavo Troiano; Sanz-Navarro, Carlos F. CSIC; Domingues Coutinho-Neto, Mauricio; Ordejón, Pablo CSIC ORCID; Scheicher, Ralph H.; Reily Rocha, Alexandre | Fecha de publicación: | 2018 | Editor: | American Chemical Society | Citación: | Journal of Physical Chemistry B 122(2): 485-492 (2018) | Resumen: | 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. | Versión del editor: | https://doi.org/10.1021/acs.jpcb.7b03475 | URI: | http://hdl.handle.net/10261/199017 | DOI: | 10.1021/acs.jpcb.7b03475 | ISSN: | 1520-6106 | E-ISSN: | 1520-5207 |
Aparece en las colecciones: | (CIN2) Artículos |
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