INDO Calculations of Small Copper Clusters, and CO Adsorbed on Copper (100) Surfaces

Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

Abstract

A new parameterization for copper at the INDO/CI level is presented. Results for excitation energies, ionization potentials, and electron detachment energies are presented for selected copper clusters with up to ten atoms. The parameterization gives improved results for calculations of spectroscopic properties for systems with significant copper-copper interactions, such as clusters and model surfaces. Results for the O1s shakeup of CO attached to Cu(100) model surfaces for the new parameters are compared with experiments and with results obtained using the standard parameters.

Detaljer

Författare
Externa organisationer
  • External Organization - Unknown
Forskningsområden

Ämnesklassifikation (UKÄ) – OBLIGATORISK

  • Atom- och molekylfysik och optik
Originalspråkengelska
Sidor (från-till)1221-1228
TidskriftJournal of Computational Chemistry
Volym21
Utgåva nummer14
StatusPublished - 2000
PublikationskategoriForskning
Peer review utfördJa
Externt publiceradJa