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- Crispin, Xavier, 1968-, et al.
(author)
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Local density functional study of copper clusters: A comparison between real clusters, model surface clusters, and the actual metal surface
- 1999
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In: European Journal of Inorganic Chemistry. - : Wiley-VCH Verlag Berlin. - 1434-1948 .- 1099-1948. ; :2, s. 349-360
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Journal article (peer-reviewed)abstract
- 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.
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