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Página principal > Artículos > Artículos publicados > Addressing the Environment Electrostatic Effect on Ballistic Electron Transport in Large Systems : |
Fecha: | 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. |
Ayudas: | Agència de Gestió d'Ajuts Universitaris i de Recerca 2014/SGR-301 Ministerio de Economía y Competitividad SEV-2013-0295 European Commission 676598 Ministerio de Economía y Competitividad FIS2015-64886-C5-3-P |
Derechos: | Tots els drets reservats. |
Lengua: | Anglès |
Documento: | Article ; recerca ; Versió acceptada per publicar |
Materia: | Atomistic simulations ; Ballistic electron transport ; DNA translocation ; Electronic transport ; Electronic transport properties ; Electrostatic effect ; Non-equilibrium Green's function ; Quantum mechanics/molecular mechanics |
Publicado en: | Journal of physical chemistry B, Vol. 122, Núm. 2 (January 2018) , p. 485-492, ISSN 1520-5207 |
Post-print 15 p, 9.5 MB |