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How do Water Solvent and Glutathione Ligands Affect the Structure and Electronic Properties of Au25(SR)18(-)?

Víctor Rojas-Cervellera1, Carme Rovira1,2, Jaakko Akola3,4

  • 1Departament de Química Orgànica and Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona , Martí i Franquès 1, 08028 Barcelona, Spain.

The Journal of Physical Chemistry Letters
|January 2, 2016
PubMed

Keywords:
Car−Parrinello molecular dynamicsHOMO−LUMO gapdensity functional theoryquantum mechanics/molecular mechanicsthiolate monolayer-protected gold clusters

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