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

Persson, Petter LU ; Bustad, J. and Zerner, M. C. (2000) In Journal of Computational Chemistry 21(14). p.1221-1228
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.
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author
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Computational Chemistry
volume
21
issue
14
pages
1221 - 1228
publisher
John Wiley & Sons
external identifiers
  • scopus:0006677117
ISSN
1096-987X
DOI
10.1002/1096-987X(20001115)21:14<1221::AID-JCC1>3.0.CO;2-#
language
English
LU publication?
no
id
8a483e8d-6422-4bcb-9a15-9b2637b7f23d (old id 1457895)
date added to LUP
2009-08-27 16:36:12
date last changed
2017-01-01 06:40:44
@article{8a483e8d-6422-4bcb-9a15-9b2637b7f23d,
  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.},
  author       = {Persson, Petter and Bustad, J. and Zerner, M. C.},
  issn         = {1096-987X},
  language     = {eng},
  number       = {14},
  pages        = {1221--1228},
  publisher    = {John Wiley & Sons},
  series       = {Journal of Computational Chemistry},
  title        = {INDO Calculations of Small Copper Clusters, and CO Adsorbed on Copper (100) Surfaces},
  url          = {http://dx.doi.org/10.1002/1096-987X(20001115)21:14<1221::AID-JCC1>3.0.CO;2-#},
  volume       = {21},
  year         = {2000},
}