| Texto completo | |
| Autor(es): |
Feliciano, Gustavo T.
;
Sanz-Navarro, Carlos
;
Coutinho-Neto, Mauricio Domingues
;
Ordejon, Pablo
;
Scheicher, Ralph H.
;
Rocha, Alexandre Reily
Número total de Autores: 6
|
| Tipo de documento: | Artigo Científico |
| Fonte: | Journal of Physical Chemistry B; v. 122, n. 2, p. 8-pg., 2018-01-18. |
| Resumo | |
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 Greens 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. (AU) | |
| Processo FAPESP: | 11/11973-4 - ICTP Instituto Sul-Americano para Pesquisa Fundamental: um centro regional para física teórica |
| Beneficiário: | Nathan Jacob Berkovits |
| Modalidade de apoio: | Auxílio à Pesquisa - Temático |