Beilstein J. Nanotechnol.2017,8, 892–905, doi:10.3762/bjnano.8.91
absence of a spacer group, i.e., a methylene unit, between the chalcogen atom and the Trp unit. To this end, the molecules displayed in Figure 1, 9-triptycenethiol (Trp0SH), 9-triptyceneselenol (Trp0SeH), (9-triptycene)methylthiol (Trp1SH) and (9-triptycene)methylselenoacetate (Trp1SeAc) were deposited
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Figure 1:
Schematic representation of the triptycene-based sulfur and selenium compounds used for the formati...
Beilstein J. Nanotechnol.2016,7, 53–61, doi:10.3762/bjnano.7.6
. The most extensively investigated class of metal–molecule complexes is the adsorption of thiols on gold.
Results: In the present manuscript, we investigate the dependence of methylthiol adsorption structures and energies on the degree of unsaturation at the metal binding site. We designed an Au20
cluster with a broad range of metal site coordination numbers, from 3 to 9, and examined the binding conditions of methylthiol at the various sites.
Conclusion: We found that despite the small molecular size, the dispersive interactions of the backbone are a determining factor in the molecular affinity
for various sites. Kink sites were preferred binding locations due to the availability of multiple surface atoms for dispersive interactions with the methyl groups, whereas tip sites experienced low affinity, despite having low coordination numbers.
Keywords: coordination; gold clusters; methylthiol
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Figure 1:
Configurational variables sampled and cluster geometry. In (a) and (b), d is the sulfur–gold distan...