https://doi.org/10.1140/epjd/e2004-00003-9
A theoretical study of the Y3O clusters
1
Department of Mathematics and Physics, Anhui University of Science and Technology, Huainan, Anhui 232001, P.R. China
2
Laboratory of Bond Selective Chemistry, University of Science and Technology of China, Hefei, Anhui 230026, P.R. China
Corresponding author: a jlyang@ustc.edu.cn
Received:
25
August
2003
Revised:
5
November
2003
Published online:
20
January
2004
Hybrid density functional calculations are performed to study the structural and electronic properties of neutral, anionic and cationic Y3O clusters. The most stable structures of these clusters are found to be triply bridging oxygen atom structures with CS symmetry. The ground states of Y3O, Y3O- and Y3O+ are doublet (2A''), triplet (3A'') and singlet (1A'), respectively. The calculated electron affinities and ionization potentials are in good agreement with the available experimental data. Time-dependent density functional theory is used to calculate the low-lying excited states. A theoretical assignment for the features in the experimental photoelectron spectra is given.
PACS: 36.40.Mr – Spectroscopy and geometrical structure of clusters / 31.15.Ew – Density-functional theory / 34.50.Gb – Electronic excitation and ionization of molecules; intermediate molecular states (including lifetimes, state mixing, etc.)
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2004
