https://doi.org/10.1140/epjp/s13360-024-05486-4
Regular Article
The effects of single silicon atom on the structures and electronic properties of silver clusters Agn− (n = 13–15)
Henan Engineering Research Centre of Building-Photovoltaics, School of Mathematics and Physics, Henan University of Urban Construction, 467036, Pingdingshan, China
Received:
8
May
2024
Accepted:
22
July
2024
Published online:
4
August
2024
The effects of single silicon atom on the structures and electronic properties of silver clusters Agn− (n = 13–15) were explored through a genetic algorithm with density functional theory (DFT) calculations. The ground-state structures of these silver clusters were identified based on the comparison between theoretical photoelectron spectra and experimental results. All Agn− (n = 13–15) clusters are oblate structures with a gradual growth pattern, and for SiAgn−, their structures are based on the Agn− frame with the Si atom absorbed on the surface. The doping Si atom always acts as electron acceptor and can cause the slight deformation of its several surrounding Ag atoms, as well as enhancing the structural stability of pure Agn− clusters. Both of the 18-electron SiAg13− and SiAg14 clusters possess the same electronic configuration of 1S21P61D10 with HOMO–LUMO gaps of 0.737 eV and 0.806 eV, respectively, while that of SiAg15− is 1S21P61D102S2 with a larger gap value of 1.112 eV, indicating that the Si-doped Ag clusters meet the 20-electron counting rule.
Supplementary Information The online version contains supplementary material available at https://doi.org/10.1140/epjp/s13360-024-05486-4.
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