0000000000931419
AUTHOR
H. Hakkinen
First-principles many-body calculations of electronic conduction in thiol- and amine-linked molecules
The electronic conductance of a benzene molecule connected to gold electrodes via thiol, thiolate, and amino anchoring groups is calculated using nonequilibrium Green functions in combination with the fully selfconsistent GW approximation. The calculated conductance of benzenedithiol and benzenediamine is five times lower than predicted by standard density functional theory (DFT) in very good agreement with experiments. In contrast, the widely studied benzenedithiolate structure is found to have a significantly higher conductance due to the unsaturated sulfur bonds. These findings suggest that more complex gold/thiolate structures where the thiolate anchors are chemically passivated by Au a…
CCDC 813689: Experimental Crystal Structure Determination
Related Article: K.Salorinne, O.Lopez-Acevedo, E.Nauha, H.Hakkinen, M.Nissinen|2012|CrystEngComm|14|347|doi:10.1039/c1ce05737e
CCDC 813688: Experimental Crystal Structure Determination
Related Article: K.Salorinne, O.Lopez-Acevedo, E.Nauha, H.Hakkinen, M.Nissinen|2012|CrystEngComm|14|347|doi:10.1039/c1ce05737e
CCDC 894269: Experimental Crystal Structure Determination
Related Article: C.L.Heinecke, T.W.Ni, S.Malola, V.Makinen, O.A.Wong, H.Hakkinen, C.J.Ackerson|2012|J.Am.Chem.Soc.|134|13316|doi:10.1021/ja3032339
CCDC 813691: Experimental Crystal Structure Determination
Related Article: K.Salorinne, O.Lopez-Acevedo, E.Nauha, H.Hakkinen, M.Nissinen|2012|CrystEngComm|14|347|doi:10.1039/c1ce05737e
CCDC 894268: Experimental Crystal Structure Determination
Related Article: C.L.Heinecke, T.W.Ni, S.Malola, V.Makinen, O.A.Wong, H.Hakkinen, C.J.Ackerson|2012|J.Am.Chem.Soc.|134|13316|doi:10.1021/ja3032339
CCDC 813690: Experimental Crystal Structure Determination
Related Article: K.Salorinne, O.Lopez-Acevedo, E.Nauha, H.Hakkinen, M.Nissinen|2012|CrystEngComm|14|347|doi:10.1039/c1ce05737e