Infrared spectroscopy and binding geometries of oxygen atoms bound to cationic tantalum clusters

J Phys Chem A. 2010 Sep 16;114(36):9755-61. doi: 10.1021/jp102084n.

Abstract

The binding of isolated oxygen atoms to small tantalum clusters is investigated using vibrational spectroscopy. Infrared spectra of Ta(n)O(0,1,2)(+) (n = 6-11) are reported in the range of 90-1100 cm(-1), comprising both the internal cluster modes and the adatom's vibrations. The vibrational spectra are compared to the results of DFT calculations for n = 6-8, which show that the oxygen atoms bind preferentially as 2-fold bridging adatoms. Addition of one or two O atoms induces only minor distortions of the underlying metal cluster core.