Sökning: onr:"swepub:oai:DiVA.org:liu-81303" >
Local density funct...
Local density functional study of copper clusters: A comparison between real clusters, model surface clusters, and the actual metal surface
-
- Crispin, Xavier, 1968- (författare)
- University of Mons, Belgium
-
- Bureau, Christophe (författare)
- CEA Saclay, France
-
- Geskin, Victor (författare)
- University of Mons, Belgium
-
visa fler...
-
- Lazzaroni, Roberto (författare)
- University of Mons, Belgium
-
- Bredas, Jean-Luc (författare)
- University of Mons, Belgium
-
visa färre...
-
(creator_code:org_t)
- Wiley-VCH Verlag Berlin, 1999
- 1999
- Engelska.
-
Ingår i: European Journal of Inorganic Chemistry. - : Wiley-VCH Verlag Berlin. - 1434-1948 .- 1099-1948. ; :2, s. 349-360
- Relaterad länk:
-
https://urn.kb.se/re...
Abstract
Ämnesord
Stäng
- 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.
Nyckelord
- copper clusters; Cu(100) surface; chemical hardness; relaxation energy; size effect
- TECHNOLOGY
- TEKNIKVETENSKAP
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
Hitta via bibliotek
Till lärosätets databas