Ab Initio Calculations of Structural Evolution and Conductance of Benzene-1,4-dithiol on Gold Leads


Autoria(s): Pontes, Renato Borges; Rocha, Alexandre Reily; Sanvito, Stefano; Fazzio, Adalberto; Silva, Antonio Jose Roque da
Contribuinte(s)

UNIVERSIDADE DE SÃO PAULO

Data(s)

20/10/2012

20/10/2012

2011

Resumo

By performing at) initio density functional theory (DFT) calculations and electronic transport simulations based on the OFT nonequilibrium Green`s functions method we investigate how the conformational changes of a benzene-1,4-dithiol molecule bonded to gold affect the molecular transport as the electrodes are separated from each other. In particular we consider the full evolution of the stretching process until the Junction breaking point and compare results obtained with a standard semilocal exchange and correlation functional to those computed with a self-interaction corrected method. We conclude that the inclusion of self-interaction corrections is fundamental for describing both the molecule conductance and its stability against conformational fluctuations.

Brazilian agency FAPESP

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Brazilian agency CAPES

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Brazilian agency CNPq

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Science Foundation of Ireland[07/IN.1/1945]

Science Foundation of Ireland

CRANN

CRANN

Identificador

ACS NANO, v.5, n.2, p.795-804, 2011

1936-0851

http://producao.usp.br/handle/BDPI/29338

10.1021/nn101628w

http://dx.doi.org/10.1021/nn101628w

Idioma(s)

eng

Publicador

AMER CHEMICAL SOC

Relação

Acs Nano

Direitos

restrictedAccess

Copyright AMER CHEMICAL SOC

Palavras-Chave #molecular electronics #density functional theory #transport calculations #self-interaction correction #ASSEMBLED MOLECULAR NANOSTRUCTURE #SINGLE-MOLECULE #JUNCTION CONDUCTANCE #TRANSPORT-PROPERTIES #ELECTRONIC DEVICES #ROOM-TEMPERATURE #SYSTEMS #SURFACES #Chemistry, Multidisciplinary #Nanoscience & Nanotechnology #Materials Science, Multidisciplinary
Tipo

article

original article

publishedVersion