Bond character and structural classification of inorganic carbon compounds based on the band parameters

详细信息	查看全文 | 推荐本文 |

• 作者：Makino ; Y.
• 关键词：Bond character ; Band parameters ; Carbon compound ; Structural classification ; Fullerene ; Ionicity
• 刊名：Journal of Alloys and Compounds
• 出版年：1997
• 期刊代码：45_09258388
• 类别：ms
• 出版时间：July 25, 1997
• 卷：257
• 期：Complete
• 页码：122-127
• 文件大小：508 K

摘要

Bond character and structural classification of typical inorganic compounds between carbon and other elements (M) were examined by using the two band parameters (hybrid function (H) and gap reduction parameter (S)), which were constructed by the pseudopotential radii of Zunger through modelling based on the bond orbital model. Respective bond character between carbon and other elements can be estimated by the ionicity (F_i) defined by the formula F_i = H²/(H² + 4S²). Knowledge of the two band parameters enables us to construct a structural map for typical inorganic carbon compounds and it can be seen from the structural map that the crystalline forms of typical carbon compounds change from intercalation structures related to graphite, through CaC₂ type structures with an acetyl ion and stoichiometric carbide, to interstitially-ordered carbides, with decreasing ionicity of the M-C bond. The structural map also suggests that inorganic carbon compounds are not formed, except for compounds with an intercalation structure related to graphite, in the domain satisfying the condition of (f_invH)² + (2f_invS²)≦(1.6)² where f_inv is the compositional factor. Further, it was clarified that the possibility of formation of endohedral fullerene is scarcely influenced by d and/or f electrons and that the possibility is controlled only by the ionicity of the sp-bonds between carbon and the other element.