Monday, October 27, 2014

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




Nanoscale , 2014, Advance Article

DOI: 10.1039/C4NR04081C, Paper

Amaury de Melo Souza, Ivan Rungger, Renato Borges Pontes, Alexandre Reily Rocha, Antonio Jose Roque da Silva, Udo Schwingenschloegl, Stefano Sanvito

New insights on the conductivity of gold-BDT molecular junctions. Stability and transport calculations show that both thiol and thiolate junctions are possible and further their conductance show opposite trend under stretching.

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