Addressing the Environment Electrostatic Effect on Ballistic Electron Transport in Large Systems : A QM/MM-NEGF Approach
| Autor: | Alexandre Reily Rocha, C F Sanz-Navarro, Maurício D. Coutinho-Neto, Ralph H. Scheicher, Gustavo Troiano Feliciano, Pablo Ordejón |
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| Přispěvatelé: | Universidade Federal do ABC, Fundação de Amparo à Pesquisa do Estado de São Paulo, Simons Foundation, Ministerio de Economía y Competitividad (España), Generalitat de Catalunya, European Commission, Feliciano, Gustavo T., Feliciano, Gustavo T. [0000-0001-5559-5919] |
| Rok vydání: | 2018 |
| Předmět: |
Work (thermodynamics)
Non-equilibrium thermodynamics 02 engineering and technology 010402 general chemistry 01 natural sciences law.invention QM/MM Electrostatic effect law Materials Chemistry Statistical physics Physical and Theoretical Chemistry Nanoscopic scale Ballistic electron transport Graphene Chemistry DNA translocation Solvation Conductance 021001 nanoscience & nanotechnology 0104 chemical sciences Surfaces Coatings and Films Nanopore Electronic transport Classical mechanics Electronic transport properties Non-equilibrium Green's function 0210 nano-technology Quantum mechanics/molecular mechanics Atomistic simulations |
| Zdroj: | Dipòsit Digital de Documents de la UAB Universitat Autònoma de Barcelona Digital.CSIC. Repositorio Institucional del CSIC instname The Journal of Physical Chemistry B |
| Popis: | 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. The authors thank FAPESP and UFABC for financial support. A.R.R. acknowledges support from ICTP-SAIFR (FAPESP project 2011/11973-4) and the ICTP-Simons Foundation Associate Scheme. Computer time was provided by IFT/Unesp and USP/Sampa institutions. R.H.S. thanks the Swedish Research Council for financial support. P.O. acknowledges support from the Spanish MINECO (Grant FIS2015-64886-C5-3-P and the Severo Ochoa Centers of Excellence Program Grant SEV-2013-0295), Generalitat de Catalunya Government (2014SGR301), and EU H2020-EINFRA-5-2015 MaX Center of Excellence (Grant 676598). C.S.-N. acknowledges support from MINECO through the Ramon y Cajal Program. |
| Databáze: | OpenAIRE |
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