基于密度泛函理论(DFT)的第一性原理方法(DMOL3程序),在广义梯度近似(GGA)下计算了(CdS)n(n=9～12)团簇的基态结构、结合能等,研究了(CdS)n团簇的结合能及二次能量差分随尺寸演化的关系,结果表明,n为5和8时,(CdS)n团簇的结构稳定性相对较差;n为6和9时,对应的基态结构稳定性相对较高;通过结合能随尺寸变化关系的研究也体现了小团簇的尺寸效应.
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