中性小团簇（MgO）n的结构和电子性质
Structural and Electronic Properties of Small Neutral (MgO)n Clusters
摘要：
本文报道了中性化学计量比（MgO）n团簇（n<14）的从头算微扰离子（PI）计算.鉴定和研究了大量的异构体结构。对于（MgO）n（n<8）团簇的同分异构体，考虑了完全的几何弛豫.使用Clementi提出的Coulomb-Hartree-Fock（CHF）模型对所有簇大小进行相关校正。所得结果与实验数据和其他先前的理论研究相比是有利的。为了实现对这些系统的良好描述，包含相关性是至关重要的。我们发现了一个重要的新的异构体的数量，这使我们能够解释实验的幻数，而无需假设的结构的基础上（MgO）3亚基。最后，作为一个电子性质，在集群电离势随集群大小的变化进行了研究，并与结构异构体的性质。
英文摘要：
Ab initio Perturbed Ion (PI) calculations are reported for neutral stoichiometric (MgO)n clusters (n<14). An extensive number of isomer structures was identified and studied. For the isomers of (MgO)n (n<8) clusters, a full geometrical relaxation was considered. Correlation corrections were included for all cluster sizes using the Coulomb-Hartree-Fock (CHF) model proposed by Clementi. The results obtained compare favorably to the experimental data and other previous theoretical studies. Inclusion of correlaiotn is crucial in order to achieve a good description of these systems. We find an important number of new isomers which allows us to interpret the experimental magic numbers without the assumption of structures based on (MgO)3 subunits. Finally, as an electronic property, the variations in the cluster ionization potential with the cluster size were studied and related to the structural isomer properties.
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