Theoretica chimica acta

, Volume 64, Issue 2, pp 137–152 | Cite as

The electronic structure of the first-row transition-metal diborides

  • David R. Armstrong
Original Investigations

Abstract

The electronic structures of ScB2, TiB2, VB2, CrB2 and MnB2 have been examined by theoretical investigations. The band structures and accompanying density-of-states plots are presented. The calculated Fermi Levels are, −5.6 eV (ScB2), −5.7 eV (TiB2), −6.3 eV (VB2), −7.1 eV (CrB2), and −7.8 eV (MnB2). The valence bands at the Fermi Edge are localised about the metal 3d orbitals. The charge distributions of the diborides are obtained from the density-of-states plots and show that the metals possess the following positive charges: Sc (+2.28), Ti (+1.99), V (+1.85), Cr (+1.52), and Mn (+1.08). The bonding within the diborides is explained with the help of solid-state calculations at a Special Point and quasi-molecular cluster calculations.

Key words

Band structure Density of states Cluster calculations Transition metal diborides Bonding and charge distribution 

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Copyright information

© Springer-Verlag 1983

Authors and Affiliations

  • David R. Armstrong
    • 1
  1. 1.Department of Pure and Applied Chemistry, Thomas Graham BuildingUniversity of StrathclydeGlasgowUK

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