ScnOm（n=1~3，m=1~2n）团簇的结构和电子性质：屏蔽杂化密度泛函理论研究
Structural and electronic properties of ScnOm (n=1~3, m=1~2n) clusters: Theoretical study using screened hybrid density functional theory
摘要：
采用屏蔽杂化密度泛函理论系统地研究了氧化钪小团簇ScnOm（n = 1 - 3，m = 1 - 2n）的结构和电子性质.研究发现，这些氧化钪团簇的基态可以通过小的“核心”钪团簇的顺序氧化而获得。碎片分析表明ScO、Sc2 O2、Sc2 O3、Sc 3 O3和Sc 3 O 4团簇特别稳定。O-2 p和Sc-3d轨道之间的强杂化被认为是费米能级附近最显著的特征。通过与标准密度泛函理论计算结果的比较，发现屏蔽混合密度泛函理论能够修正错误的对称性，对钪的局域3d电子态给出更精确的描述。
英文摘要：
The structural and electronic properties of small scandium oxide clusters ScnOm (n = 1 - 3, m = 1 - 2n) are systematically studied within the screened hybrid density functional theory. It is found that the ground states of these scandium oxide clusters can be obtained by the sequential oxidation of small "core" scandium clusters. The fragmentation analysis demonstrates that the ScO, Sc2O2, Sc2O3, Sc3O3, and Sc3O4 clusters are especially stable. Strong hybridizations between O-2p and Sc-3d orbitals are found to be the most significant character around the Fermi level. In comparison with standard density functional theory calculations, we find that the screened hybrid density functional theory can correct the wrong symmetries and yield more precise description for the localized 3d electronic states of scandium.
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