The Electronic Structure of Mixed Metcars Ti7MC12 (M = Y,Zr, Nb,..., Ag)

The electronic structures of a series of mixed metallocarbohedrenes (metcars) Ti₇MC₁₂formed as a result of replacement of the titanium atom in the Ti₈C₁₂metcar by 4dtransition metal ions (M = Y, Zr, Nb, ..., Ag) are established using the ab initioelectron density functional method in the discrete-variational scheme. The dependences of electronic structure, charge distributions, and chemical bonds in the Ti₇MC₁₂metcars on the cluster symmetry (T_hor T_d) and position of the 4datom in a molecular cage are discussed. The electronic states of 4datoms in molecular titanium carbide (Ti₈C₁₂metcar) are compared with those in crystal titanium carbide (cubic TiC phase with rock salt structure). The effect of doping of the Ti₈C₁₂metcar with 4datoms on its reactivity is studied.