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

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.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-002A-D78D-8 Version Permalink: http://hdl.handle.net/21.11116/0000-0001-5F27-A
Genre: Journal Article

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 Creators:
Lassoued, Souheila1, Author
Boucher, Benoit2, Author              
Boutarfaia, Ahmed1, Author
Gautier, Regis1, Author
Halet, Jean-Francois1, Author
Affiliations:
1External Organizations, ou_persistent22              
2Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863405              

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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.

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Language(s): eng - English
 Dates: 2016-05-152016-05-15
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: -
 Identifiers: ISI: 000375748200028
DOI: 10.1515/znb-2016-0056
 Degree: -

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Title: Zeitschrift für Naturforschung, B: A Journal of Chemical Sciences
  Abbreviation : Z. Naturforsch., B: J. Chem. Sci.
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: Berlin : Walter de Gruyter GmbH
Pages: - Volume / Issue: 71 (5) Sequence Number: - Start / End Page: 593 - 601 Identifier: ISSN: 0932-0776
CoNE: https://pure.mpg.de/cone/journals/resource/954927655916