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(Referência obtida automaticamente do Web of Science, por meio da informação sobre o financiamento pela FAPESP e o número do processo correspondente, incluída na publicação pelos autores.)

Addressing the Environment Electrostatic Effect on Ballistic Electron Transport in Large Systems: A QM/MM-NEGF Approach

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Feliciano, Gustavo T. [1] ; Sanz-Navarro, Carlos [2, 3] ; Coutinho-Neto, Mauricio Domingues [4] ; Ordejon, Pablo [2, 3] ; Scheicher, Ralph H. [5] ; Rocha, Alexandre Reily [6, 7]
Número total de Autores: 6
Afiliação do(s) autor(es):
[1] Univ Estadual Paulista UNESP, Inst Quim, Dept Fis Quim, BR-14800060 Araraquara, SP - Brazil
[2] CSIC, Catalan Inst Nanosci & Nanotechnol ICN2, Campus UAB, Barcelona 08193 - Spain
[3] Barcelona Inst Sci & Technol, Campus UAB, Barcelona 08193 - Spain
[4] Univ Fed ABC, Ctr Ciencias Nat & Humanas, BR-09210580 Santo Andre, SP - Brazil
[5] Uppsala Univ, Dept Phys & Astron, Div Mat Theory, SE-75120 Uppsala - Sweden
[6] Univ Estadual Paulista UNESP, Inst Fis Teor, BR-01140070 Sao Paulo, SP - Brazil
[7] MIT, Dept Chem Engn, Cambridge, MA 02139 - USA
Número total de Afiliações: 7
Tipo de documento: Artigo Científico
Fonte: Journal of Physical Chemistry B; v. 122, n. 2, SI, p. 485-492, JAN 18 2018.
Citações Web of Science: 6

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
Linha de fomento: Auxílio à Pesquisa - Temático