Photoelectron spectroscopic studies of metal chloride and oxide surfaces

In a program studying the effects of the variation of surface electronic and geometric structure of coordination complex surfaces on small molecule binding and reactivity, photoelectron spectroscopy (PES) employing synchrotron radiation has been used to study covalent bonding interactions of d9/d10 metal chlorides and oxides. Variable energy PES and resonant photoemission studies have been conducted on a variety of complexes including tetrahedral Cu(I)C1, Cu(II)C14=, Zn(II)C14= and Zn(II)O, as well as tetrahedral Cu(II)C14= and Cu2(II)C16= dimers. These studies have been conducted to study the mixing of metal and ligand wavefunctions in both the initial and final states and the results have been related to both ground state and transition state SCF-Xμ-SW calculations, as well as a configuration-interaction model. Initial results of an extension of these methods to copper deposited on single crystal ZnO surfaces (a model for methanol synthesis catalysts) are presented