DOI: 10.1142/s0218625x95000522. XPS CHEMICAL SHIFTS FOR CO ADSORBED ON <font>Ni</font>(100): A THEORETICAL STUDY

XPS CHEMICAL SHIFTS FOR CO ADSORBED ON Ni(100): A THEORETICAL STUDY

10.1142/s0218625x95000522

Crossref journal-article

World Scientific Pub Co Pte Lt

Surface Review and Letters (219)

Abstract

Starting from the observed chemical shift of C-1s and O-1s ionization potentials (IP), reported in the literature for the adsorption of CO on Ni (100), and correlated to the different CO adsorption sites at different coverages, we have carried out a theoretical investigation, using a first-principle density-functional method, to calculate ionization energies for adsorbed CO in the atop and bridge sites. In our approach, the Ni (100) surface was simulated with clusters of up to nine metal atoms of different geometry, in order to test the two adsorption sites. For each cluster, the CO adsorption geometry was optimized and the O-1s and C-1s ionizations were calculated. The main result was that the (O-1s–C-1s) difference was very well reproduced even with clusters of modest size, thus confirming the possibility to use this value as a structure-sensitive parameter.

Bibliography

PEDOCCHI, L., ROVIDA, G., & RUSSO, N. (1995). XPS CHEMICAL SHIFTS FOR CO ADSORBED ON Ni(100): A THEORETICAL STUDY. Surface Review and Letters, 02(05), 563â568.

Authors 3

L. PEDOCCHI (first)
G. ROVIDA (additional)
N. RUSSO (additional)

References 0 Referenced 8

None

Dates

Type	When
Created	20 years, 9 months ago (Nov. 8, 2004, 2:13 a.m.)
Deposited	6 years ago (Aug. 7, 2019, 8:21 a.m.)
Indexed	1 year, 6 months ago (Feb. 10, 2024, 3:02 p.m.)
Issued	29 years, 10 months ago (Oct. 1, 1995)
Published	29 years, 10 months ago (Oct. 1, 1995)
Published Online	13 years, 6 months ago (Jan. 25, 2012)
Published Print	29 years, 10 months ago (Oct. 1, 1995)

Funders 0

None

BibTeX

@article{PEDOCCHI_1995, title={XPS CHEMICAL SHIFTS FOR CO ADSORBED ON <font>Ni</font>(100): A THEORETICAL STUDY}, volume={02}, ISSN={1793-6667}, url={http://dx.doi.org/10.1142/s0218625x95000522}, DOI={10.1142/s0218625x95000522}, number={05}, journal={Surface Review and Letters}, publisher={World Scientific Pub Co Pte Lt}, author={PEDOCCHI, L. and ROVIDA, G. and RUSSO, N.}, year={1995}, month=oct, pages={563–568} }

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