TY - JOUR
T1 - Ab initio modelling of silver adhesion on the corundum (0001) surface
AU - Kotomin, Eugene A.
AU - Maier, Joachim
AU - Zhukovskii, Yuri F.
AU - Fuks, David
AU - Dorfman, S.
N1 - Funding Information:
This study was partly supported by European Center of Excellence in Advanced Material Research and Technology in Riga, Latvia (contract #ICA-I-CT-2000-7007). Authors are indebted to K. Hermansson, P.W.M. Jacobs and A.M. Stoneham for the fruitful discussions as well as O. Sychev for the assistance in the preparation of figures.
PY - 2003/1/15
Y1 - 2003/1/15
N2 - The Ag/α-Al2O3(0001) interface was simulated using ab initio slab calculations. We have studied silver adhesion on both Al- and O-terminated corundum substrates. The latter case may be considered as silver adhesion on a defective Al-terminated corundum surface with external aluminium vacancies. The dependence of the adhesion energy on the interfacial distance has been analyzed for the two favorable Ag adsorption positions and for two metal coverages (a 1/3 monolayer of the Ag(111) crystallographic plane and a full Ag(111) monolayer, 1 ML). The two different terminations (Al- and O-) give rise to qualitatively different results. In the former case, the small adhesion energies per Ag atom are accompanied by a minor interfacial charge transfer, indicating physisorption, which may be explained by a weak atomic polarization. In contrast, for O-terminated corundum, substantial adhesion energies per Ag atom combined with a noticeable charge transfer towards the substrate up to formation of Ag+ ions give a cl
AB - The Ag/α-Al2O3(0001) interface was simulated using ab initio slab calculations. We have studied silver adhesion on both Al- and O-terminated corundum substrates. The latter case may be considered as silver adhesion on a defective Al-terminated corundum surface with external aluminium vacancies. The dependence of the adhesion energy on the interfacial distance has been analyzed for the two favorable Ag adsorption positions and for two metal coverages (a 1/3 monolayer of the Ag(111) crystallographic plane and a full Ag(111) monolayer, 1 ML). The two different terminations (Al- and O-) give rise to qualitatively different results. In the former case, the small adhesion energies per Ag atom are accompanied by a minor interfacial charge transfer, indicating physisorption, which may be explained by a weak atomic polarization. In contrast, for O-terminated corundum, substantial adhesion energies per Ag atom combined with a noticeable charge transfer towards the substrate up to formation of Ag+ ions give a cl
KW - Ab initio calculations
KW - Ag adhesion
KW - Atomic/electronic structure
KW - Metal oxides substrates
UR - http://www.scopus.com/inward/record.url?scp=0037439722&partnerID=8YFLogxK
U2 - 10.1016/S0928-4931(02)00260-6
DO - 10.1016/S0928-4931(02)00260-6
M3 - Article
AN - SCOPUS:0037439722
SN - 0928-4931
VL - 23
SP - 247
EP - 252
JO - Materials Science and Engineering C
JF - Materials Science and Engineering C
IS - 1-2
ER -