First-principles study of ternary metal borocarbide compounds containing finite linear BC<sub>2</sub> units期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

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First-principles study of ternary metal borocarbide compounds containing finite linear BC₂ units

Authors:	Christophe Jardin Josef Bauer Jean-Yves Saillard

Institution:	^a Laboratoire de Chimie du Solide et Inorganique Moléculaire, UMR 6511 CNRS - Université de Rennes 1, Institut de Chimie de Rennes, Campus de Beaulieu, F-35042 Rennes, France ^b Institut für Anorganische und Analytische Chemie, Universität Freiburg, Albertstr. 21, D-79104 Freiburg, Germany ^c Laboratoire de Physicochimie, UPRES 1795, Ecole Nationale Supérieure de Chimie de Rennes, Institut de Chimie de Rennes, Campus de Beaulieu, F-35700 Rennes, France

Abstract:	Electronic structures of the ternary metal borocarbide compounds Sc₂BC₂, Al₃BC₃ and Lu₃BC₃ containing linear BC₂ units are compared using density functional calculations. Results reveal a covalent bonding between the metallic matrix and the formally BC₂⁵⁻ nonmetal anions which is stronger for the aluminum compound than for the two others.

Keywords:	Rare-earth metal borocarbide Aluminum borocarbide Electronic structure Density functional calculations
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