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Local density functional study of copper clusters: A comparison between real clusters, model surface clusters, and the actual metal surface
University of Mons, Belgium.ORCID iD: 0000-0001-8845-6296
CEA Saclay, France.
University of Mons, Belgium.
University of Mons, Belgium.
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1999 (English)In: European Journal of Inorganic Chemistry, ISSN 1434-1948, E-ISSN 1099-0682, no 2, 349-360 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
Wiley-VCH Verlag Berlin , 1999. no 2, 349-360 p.
Keyword [en]
copper clusters; Cu(100) surface; chemical hardness; relaxation energy; size effect
National Category
Engineering and Technology
URN: urn:nbn:se:liu:diva-81303ISI: 000078275700019OAI: diva2:551446
Available from: 2012-09-11 Created: 2012-09-11 Last updated: 2013-09-12

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Crispin, Xavier
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