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Abstract:
The electronic properties of the layered ternary metal boride carbide
ScB2C2, the structure of which consists of B/C layers made of fused
five-and seven-membered rings alternating with scandium sheets, are
analyzed. In particular, the respective positions of the B and C atoms
(the so-called coloring problem) are tackled using density functional
theory, quantum theory of atoms in molecules, and electron
localizability indicator calculations. Results reveal that (i) the most
stable coloring minimizes the number of B-B and C-C contacts and
maximizes the number of boron atoms in the heptagons, (ii) the compound
is metallic in character, and (iii) rather important covalent bonding
occurs between the metallic sheets and the boron-carbon network.
