I-98 Ivanovskii, A. L. Electronic structure of silicon carbide containing superstoichiometric carbon / A. L. Ivanovskii, N. I. Medvedeva, G. P. Shveikin // Russian Chemical Bulletin. - 1999. - Vol. 48, № 3. - P612-615 : il. - Bibliogr. : p. 615 (9 ref.) Рубрики: ХИМИЧЕСКИЕ НАУКИ Кл.слова (ненормированные): КАРБИД КРЕМНИЯ -- СТЕХИОМЕТРИЯ Аннотация: Electronic structure of superstoichiometric silicon carbide, β-SiCx>L0 , was studied by the self-consistent ab initio linearized "muffin-tin" orbital method. It is most likely that the formation of β-SiCx>1,0 occurs by replacement of silicon atoms by carbon atoms rather than by insertion of carbon atoms into interstitial lattice sites. The C → Si replacement is accompanied by lattice compression (the equilibrium lattice parameter for a superstoichiometric phase of composition Si0.75CI1.25 is -2% smaller than for SIC). In the presence of superstoichiometric carbon the type of interaction between silicon and carbon atoms changes and additional bonds characteristic of diamond are formed Полный текст |