TY - JOUR
T1 - Size and shape of three-dimensional Cu clusters on a MgO(001) substrate
T2 - Combined ab initio and thermodynamic approach
AU - Fuks, David
AU - Kotomin, Eugene A.
AU - Zhukovskii, Yuri F.
AU - Stoneham, A. Marshall
PY - 2006/10/9
Y1 - 2006/10/9
N2 - In order to describe theoretically metallic island growth at the early stages of metal deposition on oxide substrates, we combined ab initio atomic and electronic structure calculations with thermodynamic theory of solid solutions. The experimentally observed truncated pyramidal shape of metallic clusters is reproduced as the result of metal atom segregation from the lattice gas in imaginary Ising lattice towards the metal/substrate interface. Our approach is illustrated by detailed analysis of Cu islands on a MgO(001) -terminated surface. We predict dependencies of the shape and the height of such clusters on the temperature and metal gas pressure.
AB - In order to describe theoretically metallic island growth at the early stages of metal deposition on oxide substrates, we combined ab initio atomic and electronic structure calculations with thermodynamic theory of solid solutions. The experimentally observed truncated pyramidal shape of metallic clusters is reproduced as the result of metal atom segregation from the lattice gas in imaginary Ising lattice towards the metal/substrate interface. Our approach is illustrated by detailed analysis of Cu islands on a MgO(001) -terminated surface. We predict dependencies of the shape and the height of such clusters on the temperature and metal gas pressure.
UR - http://www.scopus.com/inward/record.url?scp=33749333398&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.74.115418
DO - 10.1103/PhysRevB.74.115418
M3 - Article
AN - SCOPUS:33749333398
SN - 1098-0121
VL - 74
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 11
M1 - 115418
ER -