Au Adatom-Linked [Au(XCH3)2] (X= S,Se,Te) Complexes on Gold (111) Surface Clusters
Archivos
Fecha
2026-02-09
Nota de Acceso
Fecha de embargo
Profe guía
Perfil ORCID
Título de la revista
ISSN de la revista
Título del volumen
Editor
Springer Nature
ISBN
ISSN
14322234
ISSNe
Resumen
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.
Descripción
Lugar de Publicación
USA
Sponsorship
Citación
Theoretical Chemistry Accounts, Vol. 145, N° 26 (2026) p. 1-25
Palabras clave
Noncovalent interactions, Aurophilic attractions, Surface interactions, DFT-D3(BJ)
Licencia
Atribución-NoComercial-CompartirIgual 3.0 Chile (CC BY-NC-SA 3.0 CL)