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Article
Electronic structure of transition-metal borides with the AlB2 structure
Journal of the American Chemical Society (1986)
  • Jeremy K. Burdett, University of Chicago
  • Enric Canadell, University of Chicago
  • Gordon J. Miller, University of Chicago
Abstract
A study of the electronic structure of solid metal bordies with the AlB2 structure type is presented. The interaction of the orbitals of the transition metal with those of a planar, graphite-like net of boron atoms and the interactions with those of other metals are both important in influencing the properties of the species. It is suggested that the experimentally observed variation in the heat of formation of these species is crucially dependent upon the extent of occupation of the metal-boron orbital set. In addition it appears that the puckering of the boron net in ReB2 and RuB2 structures is due not to the obvious effects of charge transfer but to strong metal-metal replusion perpendicular to the nonmetal sheets. In AlB2 itself the strongest interactions are between the boron atoms which attain a graphite-like electron count with its associated structural stability.
Publication Date
1986
DOI
10.1021/ja00281a020
Publisher Statement
Reprinted (adapted) with permission from J. Am. Chem. Soc., 1986, 108 (21), pp 6561–6568. Copyright 1986 American Chemical Society.
Citation Information
Jeremy K. Burdett, Enric Canadell and Gordon J. Miller. "Electronic structure of transition-metal borides with the AlB2 structure" Journal of the American Chemical Society Vol. 108 Iss. 21 (1986) p. 6561 - 6568
Available at: http://works.bepress.com/gordon-miller/9/