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Charge Distribution and Ionicity of the Chemical Bonds in TiC, VC, and TiN
Author(s) -
Mokhracheva L. P.,
Tskhai V. A.,
Geld P. V.
Publication year - 1978
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2220870106
Subject(s) - tin , valence electron , chemical bond , chemistry , charge density , atomic physics , atom (system on chip) , charge (physics) , electron , nonmetal , valence (chemistry) , crystallography , chemical physics , physics , organic chemistry , quantum mechanics , computer science , metal , embedded system
The space charge distribution of the valence electrons in TiC, VC, and TiN is calculated by using the crystal wave functions obtained previously in terms of the tight‐binding method. Along the bond directions MeX, MeMe, and XX, the comparison of the calculated charge density with that obtained by superposition of the atomic densities is made, which shows that there is an increasing electron transfer from the intermediate region of the MeMe bonds to the bond direction MeX in TiCVCTiN. Charge changing in the atomic volumes of the nonmetal atoms points out that the carbon atom in TiC has not an additional charge, whereas in VC and TiN there is a charge transfer into nonmetal atomic sphere of approximately 0.1 and 0.4 electrons, respectively.