标题：On the dual aromaticity and external field induced superhalogen modulation of the AuSc2 cluster: A computational study
作者：Wang, Jing; Chen, Jing; Wei, Qiang; Cheng, Shi-Bo
作者机构：[Wang, Jing; Chen, Jing; Cheng, Shi-Bo] Shandong Univ, Sch Chem & Chem Engn, Jinan 250100, Peoples R China.; [Chen, Jing] Shandong Univ, Suzhou Inst 更多
通讯作者地址：Cheng, SB (corresponding author), Shandong Univ, Sch Chem & Chem Engn, Jinan 250100, Peoples R China.
来源：CHEMICAL PHYSICS LETTERS
关键词：Gold doped cluster; Density functional theory; Oriented external; electric field; Metal aromaticity; Superhalogen
摘要：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.