Ab initio modeling of metal adhesion on oxide surfaces with defects

Our nb initio studies show that surface defects cause redistribution of the electron density which can increase substantially the binding energy of me tal atoms to oxide surfaces. The results for electron (F-s(0)) and hole (V- s(0)) centers in the adhesion of Ag atoms (at 1:4 and 1:1 coverages) to a M gO(100) surface, combined with previous studies for charged defects, suppor t earlier ideas of the mechanism of radiation-enhanced adhesion of nonreact ive metals on oxide substrates. The results suggest that some optical contr ol of adhesion energies is possible through charge transfer.