应用固体与分子经验电子理论(EET)分析了半导体化合物硫化镉(CdS)的价电子结构,并计算了化合物的键能、熔点,计算值与实验值一致.CdS的闪锌矿和纤锌矿两种结构的价电子计算结果表明,两种结构的价电子分布非常相似,其键能主要分布在最近的4条Cd-S键上.闪锌矿和纤锌矿结构的CdS中的Cd原子和S原子都应处于第四杂阶.键能分布计算结果表明,常温下,六角结构的CdS要比立方结构的CdS更加稳定,但两种结构的结合能差值相对于键能非常小,晶体结构的各向异性也在减弱,但总体来说其结构稳定性差别不大,很容易受到环境影响而发生相互转化.对熔点的计算结果表明,CdS的固相稳定性与其共价电子结构密切相关,对熔点起主要作用的是最强键的共价电子对数,其对纤锌矿和闪锌矿两种结构熔点的影响率分别为93.4％和99.2％.
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