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Title: Density Functional Investigation of the Inclusion of Gold Clusters on a CH 3 S Self-Assembled Lattice on Au(111)

We employ first-principles density functional theoretical calculations to address the inclusion of gold (Au) clusters in a well-packed CH 3 S self-assembled lattice. We compute CH 3 S adsorption energies to quantify the energetic stability of the self-assembly and gold adsorption and dissolution energies to characterize the structural stability of a series of Au clusters adsorbed at the SAM-Au interface. Our results indicate that the inclusion of Au clusters with less than four Au atoms in the SAM-Au interface enhances the binding of CH 3 S species. In contrast, larger Au clusters destabilize the self-assembly. We attribute this effect to the low-coordinated gold atoms in the cluster. For small clusters, these low-coordinated sites have significantly different electronic properties compared to larger islands, which makes the binding with the self-assembly energetically more favorable. Our results further indicate that Au clusters in the SAM-Au interface are thermodynamically unstable and they will tend to dissolve, producing Au adatoms incorporated in the self-assembly in the form of CH 3 S-Au-SCH 3 species. This is due to the strong S-Au bond which stabilizes single Au adatoms in the self-assembly. Our results provide solid insight into the impact of adatom islands at the CH 3 S-Aumore » interface.« less
 [1] ; ORCiD logo [1] ;  [2] ;  [2] ; ORCiD logo [2]
  1. College of Science and Mathematics, University of the Virgin Islands, St. Thomas, VI, USA
  2. Department of Science, BMCC/CUNY, New York, NY 10007, USA
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Published Article
Journal Name:
Advances in Chemistry
Additional Journal Information:
Journal Name: Advances in Chemistry Journal Volume: 2016; Journal ID: ISSN 2356-6612
Hindawi Publishing Corporation
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