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Electronic Structure and Chemical Bonding of La7Os4C9
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 Title & Authors
Electronic Structure and Chemical Bonding of La7Os4C9
Kang, Dae-Bok;
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In the recently synthesized rare earth transition metal carbide one finds one-dimensional organometallic polymers embedded in a ionic matrix. The electronic structure of the polymeric chain was investigated by density of states (DOS) and crystal orbital overlap population (COOP), using the extended Huckel algorithm. A fragment molecular orbital analysis is used to study the bonding characteristics of the units in containing units and single C atoms as well. The title compound contains partially filled Os and carbon bands leading to metallic conductivity. As the observed distances already indicated, the calculations show extensive Os-C interactions. The C-C bond distance in the diatomic units (=131 pm) in the solid is significantly increased relative to $$ or acetylene, because antibonding orbitals are partially filled by the Os- bonding contribution found at and below the Fermi level.
Ternary transition metal carbide;Electronic structure;Extended Huckel calculations;FMO analysis;
 Cited by
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