New Polyhedra Approach To Explain the Structure and Evolution on Size of Thiolated Gold Clusters

Thiolated gold clusters (TGCs) have received a lot of attention in the nanoscience field in the last decade because of their potential applications that include catalysis, image diagnosis, photovoltaics, nano medicine, and so forth. Their study has been fueled by the development of new synthesis, separation, and analysis methods in the experimental side and by new algorithms that are able to propose more reliable initial structures during theoretical predictions. Till date, there are more than 70 calculated/synthesized structures, displaying a variety in both their shapes and their constituting inner cores. When hundreds of atoms constitute TGCs, a description of their structures is not easy and they require a conceptual simplification. A simplified description of 36 reported structures of TGCs in terms of the assembly of elementary building blocks (tetrahedral or octahedral units) is proposed in this paper. It is expected that the obtained trends can be exploited during the prediction of new structures.