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Nucleation of CuGa Phases on the MgO(100) Surface
Author(s) -
Geudtner Gerald,
Jug Karl
Publication year - 2003
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.200300121
Subject(s) - copper , nucleation , gallium , cluster (spacecraft) , adsorption , crystallography , materials science , surface (topology) , chemical physics , chemistry , metallurgy , geometry , mathematics , organic chemistry , computer science , programming language
MSINDO calculations are presented for the coadsorption of Cu and Ga atoms as clusters and islands on the MgO(100) surface. The surface is simulated by a (8 × 8 × 3) Mg 96 O 96 cyclic cluster. The relative number of Cu and Ga atoms was varied in order to understand the influence of copper rich and gallium rich phases. It was found that the copper atoms have a dominating influence on the structural arrangement in mixed phases. The adsorption sites of Cu and Ga atoms are preferably O atoms, but in mixed phases these sites are usually occupied by Cu atoms.