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本文对1-MCI·(TCNQ)_2(Ⅰ)及2-MCI·(TCNQ)_2(Ⅱ)两种电荷转移复合物分子晶体的电子能带、电荷分布及电荷转移量进行了研究,指出:(1)晶体中TCNQ分子柱对导电起主要作用,载流子是电子。(2)导电主要是采取载流子在格点间跳跃(hopping)的方式进行。(3)晶体(Ⅰ),(Ⅱ)电导率的显著差别是由于载流子浓度,n_(AⅠ)~c=0.9988-|e|/cell,n_(AⅡ)=0.0340-|e|/cell;能带宽度△E(?)=0.088eV,△E(?)=0.040eV;(dE/dk)(?)=0.27eV·(?),(dE/dk)(?)=0.0048eV·(?)以及载流子在格点间跳跃的势垒E_(11)-E_1=2.5-8.8 kJ/mol等显著差别所致。
In this paper, the electronic bandgap, charge distribution and charge transfer of two kinds of charge-transfer complexes of 1-MCI · (TCNQ) _2 (Ⅰ) and 2-MCI · (TCNQ) _2 (Ⅱ) (1) Crystal TCNQ molecular column plays a major role in conduction, the carrier is an electron. (2) Conduction is mainly carried out by way of carrier hopping between grids. (3) The significant difference in the electrical conductivities of the crystals (I) and (II) is due to the carrier concentration, n AICC = 0.9988- | e | / cell, nAIA = 0.0340- | e | (DE / dk) (?) = 0.27 eV · (?), (DE / dk) (?) = 0.0048 eV · (?), And the potential barrier of carrier jumping between lattices E_ (11) -E_1 = 2.5-8.8 kJ / mol.