Friday, September 26, 2014

Stretching of BDT-gold molecular junctions: thiol or thiolate termination?

Nanoscale , 2014, Accepted Manuscript

DOI: 10.1039/C4NR04081C, Paper

Amaury Melo Souza, Ivan Rungger, Renato Borges Pontes, Alexandre Reily Rocha, Udo Schwingenschlogl, Stefano Sanvito

It is often assumed that the hydrogen atoms in the thiol groups of a benzene-1,4-dithiol dissociate when Au-benzene-1,4-dithiol-Au junctions are formed. We demonstrate, by stability and transport properties calculations, that...

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