（NaI）n小团簇的理论研究
Theoretical Study of Small (NaI)n Clusters
摘要：
采用从头算微扰离子（PI）模型对化学计量团簇（NaI）n ~ n=15进行了系统的理论研究。所获得的结构进行了比较，以前的对潜在的结果，和观察到的差异（碘化钠）n簇和以前的从头计算结果为其他碱金属卤化物簇进行了讨论。（NaI）n集群与n至15没有显示出尚未显着的偏好的几何形状，这是块晶格的碎片。相反，在n=3、6、7、9、10、12、13和15的簇中获得六边形环或更开放结构的堆叠作为基础结构，表明在该尺寸范围内尚未实现向块体结构的收敛。然而，对于那些情况，存在作为晶格碎片的低位异构体。结合能表明，n= 4、6、9和12分子的团簇是特别稳定的。结合能已被分解的贡献，允许一个直观的解释。研究了它们的电离势和电子能级等电子性质。
英文摘要：
A systematic theoretical study of stoichiometric clusters (NaI)n up to n=15 is performed using the ab initio Perturbed-Ion (PI) model. The structures obtained are compared to previous pair potential results, and observed differences between (NaI)n clusters and previous ab initio results for other alkali halide clusters are discussed. (NaI)n clusters with n up to 15 do not show yet a marked preference for geometries which are fragments of the bulk lattice. Instead, stacks of hexagonal rings or more open structures are obtained as ground structures in clusters with n=3, 6, 7, 9, 10, 12, 13 and 15, indicating that convergence to bulk structure is not achieved yet at this size range. Low lying isomers which are fragments of the crystal lattice exist, nevertheless, for those cases. The binding energies show that clusters with n=(4), 6, 9 and 12 molecules are specially stable. The binding energy has been decomposed in contributions which allow for an intuitive interpretation. Some electronic properties like ionization potentials and electronic energy levels are also studied.
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