Molybdenum chalcogenides: clusters, chains, and extended solids. The approach to bonding in three dimensions Academic Article

abstract

• A combined molecular orbital and crystal orbital analysis of systems containing Mo3n,X3n+2 (n = 2, 3, 4, X = S, Se, Te) units is presented. The modes of packing Mo6X8, Mo9X11, and Mo12X14 clusters into crystals are explained in terms of the cluster frontier orbitals. Intercluster Mo-X bonds are seen to result from an interaction between chalcogen donor orbitals and the cluster LUMOs that are localized on Mo atoms residing in the square faces of the clusters. Closed-shell electron counts for the clusters are elucidated. The relationship between the cluster frontier orbitals and surface states is discussed. Finally, relationships between the band structure of (MO3X3), chains and the finite cluster molecular orbitals are explained. 1983, American Chemical Society. All rights reserved.

authors

• Hughbanks, Timothy

published proceedings

• Journal of the American Chemical Society

author list (cited authors)

• Hughbanks, T., & Hoffmann, R.

citation count

• 255

complete list of authors

• Hughbanks, Timothy||Hoffmann, Roald

publication date

• January 1983

publisher

• American Chemical Society (ACS)  Publisher

published in

• Journal of the American Chemical Society  Journal

Digital Object Identifier (DOI)

• 10.1021/ja00343a014

start page

• 1150

end page

• 1162

volume

• 105

issue

• 5

URL

• http%3A%2F%2Fdx.doi.org%2F10.1021%2Fja00343a014