Local density functional study of copper clusters: A comparison between real clusters, model surface clusters, and the actual metal surface

Xavier Crispin*, Christophe Bureau, Victor Geskin, Roberto Lazzaroni, Jean-Luc Bredas

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

26 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)349-360
Number of pages12
JournalEuropean Journal of Inorganic Chemistry
Issue number2
StatePublished - Jan 1 1999

Keywords

  • Chemical hardness
  • Copper clusters
  • Cu(100) surface
  • Relaxation energy
  • Size effect

ASJC Scopus subject areas

  • Inorganic Chemistry

Fingerprint Dive into the research topics of 'Local density functional study of copper clusters: A comparison between real clusters, model surface clusters, and the actual metal surface'. Together they form a unique fingerprint.

Cite this