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Journal Article

The coloring problem in the solid-state metal boride carbide ScB2C2: a theoretical analysis


Boucher,  Benoit
Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Lassoued, S., Boucher, B., Boutarfaia, A., Gautier, R., & Halet, J.-F. (2016). The coloring problem in the solid-state metal boride carbide ScB2C2: a theoretical analysis. Zeitschrift für Naturforschung, B: A Journal of Chemical Sciences, 71(5), 593-601. doi:10.1515/znb-2016-0056.

Cite as: https://hdl.handle.net/11858/00-001M-0000-002A-D78D-8
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.