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- W3040348509 abstract "Abstract The geometrical structures, aromatic character, and oriented external electric field (OEEF) regulated superhalogen formation of the neutral and charged AuSc2 clusters were explored by employing the density functional theory (DFT) calculations. The open-shell dual aromaticity involving the delocalization of d orbitals of transition metal atoms was evidenced in AuSc2−. Additionally, the OEEF was demonstrated to possess the power in precisely and continuously regulating the electron affinity (EA) of AuSc2, enabling the cluster to have the superhalogen characteristic. More interestingly, the transformation point between the non-superhalogen and superhalogen in AuSc2 under OEEF can also be located based on the fitted curve." @default.
- W3040348509 created "2020-07-10" @default.
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- W3040348509 date "2020-09-01" @default.
- W3040348509 modified "2023-10-09" @default.
- W3040348509 title "On the dual aromaticity and external field induced superhalogen modulation of the AuSc2 cluster: A computational study" @default.
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- W3040348509 doi "https://doi.org/10.1016/j.cplett.2020.137767" @default.
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