Anion Photoelectron Spectroscopy and Quantum Chemical Calculations of Bimetallic Oxide Clusters YCuO ( = 2-5).

The structural and electronic properties of bimetallic oxide clusters, YCuO and YCuO ( = 2-5), are investigated using anion photoelectron spectroscopy and density functional theory calculations. The experimental vertical detachment energies of YCuO, YCuO, YCuO, and YCuO were measured to be 1.59, 1.76, 3.85, and 3.78 eV, respectively. Vibrationally resolved photoelectron spectra have been obtained for YCuO, with a spacing of 726 ± 80 cm assigned to the Y-O stretching vibrational mode. It is found that YCuO and YCuO have C symmetric planar five-membered ring structures. YCuO and YCuO have C symmetric planar six-membered ring structures. The most stable structure of YCuO is a quasi-planar structure which can be viewed as one O atom interacting with the Y atom of the YCuO six-membered ring, while the most stable structure of YCuO is a planar seven-membered ring. YCuO and YCuO have nonplanar structures, which can be viewed as an O unit interacting with the Y atom of the YCuO six-membered ring. In YCuO, the Y-O and Cu-O bonds are dominant, while the Y-Cu and Cu-Cu interactions are weak.