BOND CHARACTER AND STRUCTURAL CLASSIFICATION OF INORGANIC CARBON-COMPOUNDS BASED ON THE BAND PARAMETERS

Authors
Citation
Y. Makino, BOND CHARACTER AND STRUCTURAL CLASSIFICATION OF INORGANIC CARBON-COMPOUNDS BASED ON THE BAND PARAMETERS, Journal of alloys and compounds, 257(1-2), 1997, pp. 122-127
Citations number
19
Language
INGLESE
art.tipo
Article
Categorie Soggetti
Chemistry Physical","Metallurgy & Metallurigical Engineering","Material Science
ISSN journal
0925-8388
Volume
257
Issue
1-2
Year of publication
1997
Pages
122 - 127
Database
ISI
SICI code
0925-8388(1997)257:1-2<122:BCASCO>2.0.ZU;2-R
Abstract
Bond character and structural classification of typical inorganic comp ounds 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 th rough modelling based on the bond orbital model. Respective bond chara cter between carbon and other elements can be estimated by the ionicit y (F-i) defined by the formula F-i=H-2/(H-2+4S(2)). Knowledge of the t wo band parameters enables us to construct a structural map for typica l inorganic carbon compounds and it can be seen from the structural ma p that the crystalline forms of typical carbon compounds change from i ntercalation structures related to graphite, through CaC2 type structu res with an acetyl ion and stoichiometric carbide, to interstitially-o rdered carbides, with decreasing ionicity of the M-C bond. The structu ral map also suggests that inorganic carbon compounds are not formed, except for compounds with an intercalation structure related to graphi te, in the domain satisfying the condition of (f(inv)H)(2)+(2f(inv)S)( 2) less than or equal to(1.6)(2), where f(inv) is the compositional fa ctor. Further, it was clarified that the possibility of formation of e ndohedral fullerene is scarcely influenced by d and/or f electrons and that the possibility is controlled only by the ionicity of the sp-bon ds between carbon and the other element. (C) 1997 Elsevier Science S.A .