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Local Density Functional Study of Copper Clusters: A Comparison between Real Clusters, Model Surface Clusters, and the Actual Metal Surface
Author(s) -
Crispin Xavier,
Bureau Christophe,
Geskin Victor,
Lazzaroni Roberto,
Brédas JeanLuc
Publication year - 1999
Publication title -
european journal of inorganic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 1434-1948
DOI - 10.1002/(sici)1099-0682(19990202)1999:2<349::aid-ejic349>3.0.co;2-#
Subject(s) - chemistry , copper , surface (topology) , cluster (spacecraft) , metal , chemical physics , computational chemistry , organic chemistry , geometry , mathematics , computer science , programming language
Density Functional Theory is used to study the influence of the size of copper clusters modeling the Cu(100) surface, on the electronic properties: ionization potential, electron affinity, electronic chemical potential, and chemical hardness. The model clusters are chosen to have a bilayer structure and range in size from 9 to 20 copper atoms. The chemical hardness being identified as the relaxation energy of the frontier levels when an electron is removed or added to the system, a simple expression is proposed to estimate its value from the eigenenergies of the frontier levels in neutral and partially ionized systems. A detailed comparison of the geometric and electronic structures is made between the model surface copper clusters, real copper clusters, and the actual metal surface; it is seen that the model surface clusters provide an easy extrapolation to the properties of the metal surface.