2021-03-232010-10-071089563915205215WOS;000282210000028PUBMED;20831250SCOPUS;2-s2.0-77957292371http://hdl.handle.net/10784/27126In this paper we report the geometries, properties, and reactivity descriptors of 12 structural isomers located on the MP2/SDDALL potential energy surface of the (1)Au(6)Pt binary clusters. A nonplanar, D(3d) symmetry, cyclohexane chairlike structure is predicted to be the global minimum. Binding energies per atom in the range approximately 44-51 kcal/mol account for very stable clusters. The relative stability of the clusters is directly related to all global and local reactivity descriptors. All structures are predicted to have large electron affinities. The chemical environment of the Pt atom on the structures plays a central role in the resulting relative stabilities and global and local reactivities. Our results show that more peripheral Pt atoms are more likely to be involved in electron-accepting processes.enghttps://v2.sherpa.ac.uk/id/publication/issn/1089-5639articleBinary clustersChemical environmentElectron-accepting processGlobal and local reactivity descriptorsGlobal minimaPt atomsPt clustersReactivity descriptorsRelative stabilitiesStable clustersStructural isomersAtomsBinding energyIsomersPlatinumPotential energyQuantum chemistryPlatinum compounds2021-03-23David, JorgeGuerra, DorisHadad, C. Z.Restrepo, Albeiro10.1021/jp106544w