A theoretical study of the Y$\mathsf{_{3}}$O clusters

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 C_S 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.Received: 5 November 2003, Published online: 20 January 2004PACS: 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.)