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

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