根据固体与分子经验电子理论,对M0Si2和WSi2的价电子结构进行了定量的分析,通过键距差方法计算了MoSi2和WSi2晶体中各键上的共价电子数.结果表明:在MoSi2和WSi2晶体中,沿<331>位向分布的Mo-Si和W-Si原子键最强,这些键上的共价电子数和键能分别影响化合物的硬度和熔点.晶体中晶格电子数影响其导电性和塑性,MoSi2晶体中含有较高密度的晶格电子,因此MoSi2的导电性和塑性比WSi2好.并从键络分布的不均匀性解释了MoSi2和WSi2脆性产生的原因.
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