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

Petter Persson; J. Bustad; M. C. Zerner

doi:10.1002/1096-987X(20001115)21:14<1221::AID-JCC1>3.0.CO;2-#

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

Petter Persson, J. Bustad, M. C. Zerner

External Organization - Unknown

Research output: Contribution to journal › Article › peer-review

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.

Original language	English
Pages (from-to)	1221-1228
Journal	Journal of Computational Chemistry
Volume	21
Issue number	14
DOIs	https://doi.org/10.1002/1096-987X(20001115)21:14<1221::AID-JCC1>3.0.CO;2-#
Publication status	Published - 2000
Externally published	Yes

Bibliographical note

The information about affiliations in this record was updated in December 2015.
The record was previously connected to the following departments: Chemical Physics (S) (011001060)

Subject classification (UKÄ)

Atom and Molecular Physics and Optics

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10.1002/1096-987X(20001115)21:14<1221::AID-JCC1>3.0.CO;2-#

Cite this

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

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 = "Petter Persson and J. Bustad and Zerner, {M. C.}",

note = "The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Chemical Physics (S) (011001060)",

year = "2000",

doi = "10.1002/1096-987X(20001115)21:14<1221::AID-JCC1>3.0.CO;2-#",

language = "English",

volume = "21",

pages = "1221--1228",

journal = "Journal of Computational Chemistry",

issn = "1096-987X",

publisher = "John Wiley & Sons Inc.",

number = "14",

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TY - JOUR

T1 - INDO Calculations of Small Copper Clusters, and CO Adsorbed on Copper (100) Surfaces

AU - Persson, Petter

AU - Bustad, J.

AU - Zerner, M. C.

N1 - The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Chemical Physics (S) (011001060)

PY - 2000

Y1 - 2000

N2 - 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.

AB - 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.

U2 - 10.1002/1096-987X(20001115)21:14<1221::AID-JCC1>3.0.CO;2-#

DO - 10.1002/1096-987X(20001115)21:14<1221::AID-JCC1>3.0.CO;2-#

M3 - Article

SN - 1096-987X

VL - 21

SP - 1221

EP - 1228

JO - Journal of Computational Chemistry

JF - Journal of Computational Chemistry

IS - 14

ER -

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

Abstract

Bibliographical note

Subject classification (UKÄ)

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