Local Density Functional Study of Copper Clusters: A Comparison between Real Clusters, Model Surface Clusters, and the Actual Metal Surface
✍ Scribed by Xavier Crispin; Christophe Bureau; Victor Geskin; Roberto Lazzaroni; Jean-Luc Brédas
- Publisher
- John Wiley and Sons
- Year
- 1999
- Tongue
- English
- Weight
- 420 KB
- Volume
- 1999
- Category
- Article
- ISSN
- 1434-1948
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✦ Synopsis
Density Functional Theory is used to study the influence of to the system, a simple expression is proposed to estimate its value from the eigenenergies of the frontier levels in neutral the size of copper clusters modeling the Cu(100) surface, on the electronic properties: ionization potential, electron and partially ionized systems. A detailed comparison of the geometric and electronic structures is made between the affinity, electronic chemical potential, and chemical hardness. The model clusters are chosen to have a bilayer model surface copper clusters, real copper clusters, and the actual metal surface; it is seen that the model surface clusters structure and range in size from 9 to 20 copper atoms. The chemical hardness being identified as the relaxation energy provide an easy extrapolation to the properties of the metal surface. of the frontier levels when an electron is removed or added a first approximation as monovalent (the 3d bonding and