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Are atomic 3d-anisotropies important for chemisorption of hydrogen on cobalt?

โœ Scribed by Per E.M. Siegbahn; Ulf Wahlgren


Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
425 KB
Volume
177
Category
Article
ISSN
0009-2614

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โœฆ Synopsis


For transition metal atoms with open 3d-orbitals, the bond strength to other atoms can be expected to depend on the occupation ofthe different 3d-components. These 3d-anisotropy effects have ina recent paper been found to be very large, which should have significant consequences for the cluster modelling of chemisorption on transition metal surfaces. In particular, the description of transition metal atoms as one-electron systems using an isotropic effective core potential is, for this reason, strongly criticised. In the present study, the importance of the anisotropy of the 3d-shell has been studied for the case of diatomic CoH. Very different results are obtained compared to the previous study on this same system, and the reason for this discrepancy is analyzed.