Ab initio modeling of metal adhesion on oxide surfaces with defects
Our ab initio studies show that surface defects cause redistribution of the electron density which can increase substantially the binding energy of metal atoms to oxide surfaces. The results for electron (F(0)(s)) and hole (V(0)(s)) centers in the adhesion of Ag atoms (at 1:4 and 1:1 coverages) to a MgO(100) surface, combined with previous studies for charged defects, support earlier ideas of the mechanism of radiation-enhanced adhesion of nonreactive metals on oxide substrates. The results suggest that some optical control of adhesion energies is possible through charge transfer.
Zhukovskii
YF
Institute of Solid State Physics, University of Latvia, Kengaraga 8, LV-1063 Riga, Latvia and Department of Chemistry, University of Western Ontario, London, Ontario, Canada N6A 5B7.
Kotomin
EA
Jacobs
PW
Stoneham
AM