双电荷[（NaCl）m（Na）2]2+团簇离子的结构和相对稳定性的从头算研究
An Ab Initio Study of the Structures and Relative Stabilities of Doubly Charged [(NaCl)m(Na)2]2+ Cluster Ions
摘要：
本文采用离子微扰从头算方法研究了双电荷[（NaCl）_m（Na）_2]2+团簇离子的结构和相对稳定性。所获得的稳定性显示出良好的协议与实验丰度从质谱。这些增强的稳定性被认为是高度紧凑的结构的结果，只能建立特定的m值。几乎所有的幻数团簇都可以通过以下两种方式之一来构建：（a）在理想中性（NaCl）_n长方体（n=m-2或n=m-4）的两边分别加入三原子或五原子链;（b）从理想单电荷（NaCl）_nNa+长方体（n=m+1）中除去氯离子。
英文摘要：
We present ab initio perturbed ion calculations on the structures and relative stabilities of doubly charged [(NaCl)_m(Na)_2]2+ cluster ions. The obtained stabilities show excellent agreement with experimental abundances obtained from mass spectra. Those enhanced stabilities are found to be a consequence of highly compact structures that can be built only for certain values of m. Nearly all magic number clusters can be shown to be constructed in one of the two following ways: (a) by adding tri- or penta-atomic chains to two edges of a perfect neutral (NaCl)_n cuboid, with n=m-2 or n=m-4, respectively; (b) by removing a chloride anion from a perfect singly charged (NaCl)_nNa+ cuboid, with n=m+1.
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