Electronic States and H-Adsorption of Co and Co-V Microclusters View Full Text


Ontology type: schema:Chapter     


Chapter Info

DATE

1992

AUTHORS

N. Fujima , T. Yamaguchi

ABSTRACT

By using the DV-Xα-LCAO method, electronic states are calculated for icosahedral Co13, Co12V clusters and for Co13H2, Co12VH2 clusters of C2v symmetry. The gross feature of the electronic structure near the 12 exterior Co atoms of the Co13 cluster is similar to that of the Co12V cluster. However, the density-of-states around the highest occupied level is larger in the Co13 cluster than in the Co12V cluster. For the Co13H2 and Co12VH2 clusters, electronic structures of the levels which contain much 1s atomic orbital of H are different from each other: the 1s orbital of the H atom interacts strongly with the 3d orbital of the exterior Co atoms and make a bonding orbital in Co13H2 cluster, but it interacts weakly and makes a non-bonding orbital in the Co12VH2 cluster. This explains the experimental result, that is, H2 molecules are easily adsorbed to Co13 clusters and hardly adsorbed to Co12V clusters. More... »

PAGES

1095-1100

Book

TITLE

Physics and Chemistry of Finite Systems: From Clusters to Crystals

ISBN

978-94-017-2647-4
978-94-017-2645-0

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/978-94-017-2645-0_148

DOI

http://dx.doi.org/10.1007/978-94-017-2645-0_148

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1053362990


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