Structural and electronic properties of ScnOm(n=1−3,m=1−2n) clusters: Theoretical study using screened hybrid density functional theory
Structural and electronic properties of ScnOm(n=1−3,m=1−2n) clusters: Theoretical study using screened hybrid density functional theory
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DOI：
10.1103/physrevb.84.205430
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发表时间：
2011-11
影响因子：
3.7
通讯作者：
Yu Yang;Haitao Liu;Ping Zhang
中科院分区：
文献类型：
--
作者：
Yu Yang;Haitao Liu;Ping Zhang
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.
