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The structure of electronic energy bands, electric charge distribution and the amount of charge transfer of molecular crystals 1-MCI·(TCNQ)_2 (Ⅰ) and 2-MCI· (TCNQ)_2 (Ⅱ) have been studied. The results are: (ⅰ) The dominant contributions to the electrical conductivities for crystals Ⅰ and Ⅱ are from TCNQ molecular columns, and the charge carriers are electrons. (ⅱ) The electrical conduction is mainly due to the hopping of charge carriers between the seats of lattice. (ⅲ) The considerable difference of the electrical conductivities between crystals Ⅰ and Ⅱ is due to the differences between (a) the concentrations of charge carriers n_(AⅠ)~C= 0.9988-|e|/cell and n_(AⅡ)~C=0.0340-|e|/cell; (b) the widths of the energy bands △E_(AⅠ)~(LU)=0.88 eV and △E_(AⅡ)~LU=0.040 eV; (c) the first derivative of E with respect to k, (dE/dk)_(K_FAⅠ)~(LU)=0.27 eV· and (dE/dk)_(K_FAⅡ)~LU=0.0048 eV·; and (d) the difference of energy barriers for the hopping of charge carriers ∈_Ⅱ-∈Ⅰ=2.5-8.8 kJ/mol.
The structure of electronic energy bands, electric charge distribution and the amount of charge transfer of molecular crystals 1-MCI · (TCNQ) _2 (Ⅰ) and 2-MCI · (TCNQ) _2 (Ⅱ) have been studied. The results are: (I) The dominant contributions to the electrical conductivities for crystals I and II are from TCNQ molecular columns, and the charge carriers are electrons. (Ii) The electrical conduction is mainly due to the hopping of charge carriers between the seats of lattice. ( Iii) The substantial difference of the electrical conductivities between crystals I and II is due to the differences between (a) the concentrations of charge carriers n_ (A I) to C = 0.9988- | e | / cell and n_ (AII) to C = 0.0340- | e | / cell; (b) the widths of the energy bands ΔE_ (A I) ~ 0.88 eV and ΔE_ (AⅡ) ~ LU = 0.040 eV; (c) the first derivative of E with respect to k, (dE / dk) _ (K_FAI) ~ (LU) = 0.27 eV · and (dE / dk) _ (K_FAII) ~ LU = 0.0048 eV ·; and (d) the difference of energy barriers for the hopping of charge carrie rs ∈_Ⅱ-∈Ⅰ = 2.5-8.8 kJ / mol.