Herrera, PabloCeron, María LuisaMiranda-Rojas, SebastiánMendizabal, Fernando2026-02-242026-02-242026-02-09Theoretical Chemistry Accounts, Vol. 145, N° 26 (2026) p. 1-2514322234https://hdl.handle.net/20.500.12254/7466We 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.enAtribución-NoComercial-CompartirIgual 3.0 Chile (CC BY-NC-SA 3.0 CL)Noncovalent interactionsAurophilic attractionsSurface interactionsDFT-D3(BJ)Articlehttps://orcid.org/0000-0001-8662-8189https://doi.org/10.1007/s00214-026-03276-y