Examinando por Autor "Herrera, Pablo"

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    Au Adatom-Linked [Au(XCH3)2] (X= S,Se,Te) Complexes on Gold (111) Surface Clusters
    (Springer Nature, 2026-02-09) Herrera, Pablo; Ceron, María Luisa; Miranda-Rojas, Sebastián; Mendizabal, Fernando
    We present a study on the nature of the forces dominating the interaction between [Au(XCH3)2] - (X = S, Se, Te) complexes and gold(111) surface. For this purpose, we modeled a series of gold complexes and gold clusters (Au26 and Au58). The models were calculated at the DFT-D3(BJ) (PBE and TPSS) levels of theory. The results show that noncovalent interactions are associated with the Au-adatom-Au and chalcogen-Au (surface) distances. Also, the NBO, NCI, and QTAIM analysis exposed a low-density character between the gold-adatom-Au(surface) and chalcogen-Au(surface) atoms, revealing that this contribution explains the stability of the complexes. Moreover, the Energy Decomposition Analysis shows that the polarization-charge-transfer and dispersion contributions are more relevant in the description of the van der Waals interaction.