采用第一原理赝势平面波方法计算Aln(n=2～24,55)团簇的几何、能态与电子结构,通过结合能Eb、HOMO-LUMO能隙△EH-L与能量二阶差分△2E(n)表征和考察团簇原子数n对Aln团簇基态结构稳定性的影响.结果表明:Aln团簇结构稳定性随团簇原子数n增加而增大,并在n为7,11,13,19,23等近幻数和高对称性结构处出现极值,相对其临近Aln团簇,具有较高的结构稳定性.DOS与吸收光谱分析表明,随着团簇内部s-p电子杂化的逐渐增强,Aln团簇结构的稳定性也随之增加,但即使当团簇原子数n达到55时,其微弱的表面效应仍不能消除.
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