TY - JOUR
T1 - Adhesion energy of Cu atoms on the MgO(001) surface
AU - Lopez, Nuria
AU - Illas, Francesc
AU - Rösch, Notker
AU - Pacchioni, Gianfranco
PY - 1999/3/8
Y1 - 1999/3/8
N2 - We have studied theoretically the interaction of an isolated Cu atom adsorbed on the oxygen sites of the regular MgO (001) surface with the aim of providing an accurate estimate of the adhesion energy. We performed cluster model calculations using a variety of first principles quantum-chemical approaches; local (spin) density approximation [L(S)DA], density functional that include density gradient corrections (GC-DF), hybrid density functional (B3LYP), and explicitly correlated wave functions. Various combinations of exchange-correlation functionals and different methods to introduce electron correlation, including MP2 and CCSD(T), have been considered. The dependence of the results on cluster and basis set size has been carefully checked. We found that the hybrid DF method, B3LYP, and explicitly correlated wave functions, CCSD(T), give similar results with an adhesion energy of about 0.40±0.05 eV; GC-DF methods suggest a higher binding energy of 0.6 eV. Therefore, Cu atoms can be considered to bind to oxygen centers of the ideal MgO (001) surface in a relatively weak chemical fashion, in broad agreement with the low sticking coefficient measured experimentally.
AB - We have studied theoretically the interaction of an isolated Cu atom adsorbed on the oxygen sites of the regular MgO (001) surface with the aim of providing an accurate estimate of the adhesion energy. We performed cluster model calculations using a variety of first principles quantum-chemical approaches; local (spin) density approximation [L(S)DA], density functional that include density gradient corrections (GC-DF), hybrid density functional (B3LYP), and explicitly correlated wave functions. Various combinations of exchange-correlation functionals and different methods to introduce electron correlation, including MP2 and CCSD(T), have been considered. The dependence of the results on cluster and basis set size has been carefully checked. We found that the hybrid DF method, B3LYP, and explicitly correlated wave functions, CCSD(T), give similar results with an adhesion energy of about 0.40±0.05 eV; GC-DF methods suggest a higher binding energy of 0.6 eV. Therefore, Cu atoms can be considered to bind to oxygen centers of the ideal MgO (001) surface in a relatively weak chemical fashion, in broad agreement with the low sticking coefficient measured experimentally.
UR - http://www.scopus.com/inward/record.url?scp=0000567185&partnerID=8YFLogxK
U2 - 10.1063/1.478373
DO - 10.1063/1.478373
M3 - Article
AN - SCOPUS:0000567185
SN - 0021-9606
VL - 110
SP - 4873
EP - 4879
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 10
ER -