Identification of Ge═O Double Bonds in Planar MnGe3O and MnGe4O Clusters: Anion Photoelectron Spectroscopy and Ab Initio Calculations.

Abstract

The structures, chemical bonding, and magnetic properties of MnGe3O-/0 and MnGe4O-/0 are investigated by photoelectron spectroscopy and ab initio calculations. The experimental vertical electron detachment energies of MnGe3O- and MnGe4O- are measured to be 2.06 ± 0.04 and 2.64 ± 0.04 eV, respectively. The structures of MnGe3O-/0 and MnGe4O-/0 can be viewed as evolved from quadrilateral MnGe3 or tetrahedral MnGe3. It is found that both MnGe3O- and MnGe3O have Cs symmetric planar structures with an O atom attached to quadrilateral MnGe3. The structure of MnGe4O- is nonplanar with an O atom and an additional Ge atom attached to tetrahedral MnGe3, while that of MnGe4O is planar with an O atom and an additional Ge atom attached to quadrilateral MnGe3. Chemical bonding analyses reveal the existence of Ge═O double bonds in MnGe3O and MnGe4O. Magnetic property analyses suggest that MnGe3O and MnGe4O are ferromagnetic with total spin magnetic moments of 5 μB.