Size and shape of three-dimensional Cu clusters on a MgO(001) substrate: 
Combined ab initio and thermodynamic approach

Fuks, D.; Kotomin, E. A.; Zhukovskii, Y. F.; Stoneham, A. M.

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Size and shape of three-dimensional Cu clusters on a MgO(001) substrate: Combined ab initio and thermodynamic approach

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Fuks, D.
Department Physical Chemistry of Solids (Joachim Maier), Max Planck Institute for Solid State Research, Max Planck Society;

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Kotomin, E. A.
Department Physical Chemistry of Solids (Joachim Maier), Max Planck Institute for Solid State Research, Max Planck Society;

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Zhukovskii, Y. F.
Department Physical Chemistry of Solids (Joachim Maier), Max Planck Institute for Solid State Research, Max Planck Society;

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Citation

Fuks, D., Kotomin, E. A., Zhukovskii, Y. F., & Stoneham, A. M. (2006). Size and shape of three-dimensional Cu clusters on a MgO(001) substrate: Combined ab initio and thermodynamic approach. Physical Review B, 74(11): 115418.

Cite as: https://hdl.handle.net/21.11116/0000-000F-015F-6

Abstract

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.