Anion Photoelectron Spectroscopy and Quantum Chemical Calculations of Bimetallic Oxide Clusters YCu2On-/0 (n = 2-5).

ABSTRACT

The structural and electronic properties of bimetallic oxide clusters, YCu2On- and YCu2On (n = 2-5), are investigated using anion photoelectron spectroscopy and density functional theory calculations. The experimental vertical detachment energies of YCu2O2-, YCu2O3-, YCu2O4-, and YCu2O5- were measured to be 1.59, 1.76, 3.85, and 3.78 eV, respectively. Vibrationally resolved photoelectron spectra have been obtained for YCu2O2-, with a spacing of 726 ± 80 cm-1 assigned to the Y-O stretching vibrational mode. It is found that YCu2O2- and YCu2O2 have C2v symmetric planar five-membered ring structures. YCu2O3- and YCu2O3 have C2v symmetric planar six-membered ring structures. The most stable structure of YCu2O4- is a quasi-planar structure which can be viewed as one O atom interacting with the Y atom of the YCu2O3 six-membered ring, while the most stable structure of YCu2O4 is a planar seven-membered ring. YCu2O5- and YCu2O5 have nonplanar structures, which can be viewed as an O2 unit interacting with the Y atom of the YCu2O3 six-membered ring. In YCu2O3,4,5-/0, the Y-O and Cu-O bonds are dominant, while the Y-Cu and Cu-Cu interactions are weak.