Au Adatom-Linked [Au(XCH3)2] (X= S,Se,Te) Complexes on Gold (111) Surface Clusters

Herrera, Pablo; Ceron, María Luisa; Miranda-Rojas, Sebastián; Mendizabal, Fernando

Au Adatom-Linked [Au(XCH3)2] (X= S,Se,Te) Complexes on Gold (111) Surface Clusters

dc.contributor.author	Herrera, Pablo
dc.contributor.author	Ceron, María Luisa
dc.contributor.author	Miranda-Rojas, Sebastián
dc.contributor.author	Mendizabal, Fernando
dc.coverage.spatial	USA
dc.date.accessioned	2026-02-24T19:24:54Z
dc.date.available	2026-02-24T19:24:54Z
dc.date.issued	2026-02-09
dc.description.abstract	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.
dc.identifier.citation	Theoretical Chemistry Accounts, Vol. 145, N° 26 (2026) p. 1-25
dc.identifier.doi	https://doi.org/10.1007/s00214-026-03276-y
dc.identifier.issn	14322234
dc.identifier.orcid	https://orcid.org/0000-0001-8662-8189
dc.identifier.uri	https://hdl.handle.net/20.500.12254/7466
dc.language.iso	en
dc.publisher	Springer Nature
dc.rights	Atribución-NoComercial-CompartirIgual 3.0 Chile (CC BY-NC-SA 3.0 CL)
dc.rights.uri	http://creativecommons.org/licenses/by-nc-sa/3.0/cl/
dc.subject	Noncovalent interactions
dc.subject	Aurophilic attractions
dc.subject	Surface interactions
dc.subject	DFT-D3(BJ)
dc.title	Au Adatom-Linked [Au(XCH3)2] (X= S,Se,Te) Complexes on Gold (111) Surface Clusters
dc.type	Article