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

作     者：David Fuks Eugene A. Kotomin Yuri F. Zhukovskii A. Marshall Stoneham 

作者机构：Materials Engineering Department Ben-Gurion University of the Negev P. O. Box 653 Beer-Sheva Israel Institute for Solid State Physics University of Latvia Kengaraga 8 LV-1063 Riga Latvia Max-Planck-Institut FKF Heisenbergstr. 1 D-70569 Stuttgart Germany Center for Materials Science Department of Physics and Astronomy University College London Gower Street London WC1E 6BT United Kingdom 

出 版 物：《Physical Review B》 (Phys. Rev. B Condens. Matter Mater. Phys.)

年 卷 期：2006年第74卷第11期

页      面：115418-115418页

核心收录：

学科分类：0808[工学-电气工程] 0809[工学-电子科学与技术（可授工学、理学学位）] 07[理学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0702[理学-物理学] 

摘      要：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.