AUTHOR=Yang Hui , He Hui-Min , Li Ning , Jiang Shang , Pang Min-Jun , Li Ying , Zhao Jian-Guo 

TITLE=Design of a Novel Series of Hetero-Binuclear Superhalogen Anions MM′X4− (M = Li, Na; M′ = Be, Mg, Ca; X = Cl, Br)

JOURNAL=Frontiers in Chemistry

VOLUME=10

YEAR=2022

URL=https://www.frontiersin.org/journals/chemistry/articles/10.3389/fchem.2022.936936

DOI=10.3389/fchem.2022.936936

ISSN=2296-2646

ABSTRACT=<p>A series of hetero-binuclear superatom motifs involving chloride/bromide ligands, that is, MM′X<sub>4</sub><sup>−</sup> (M = Li, Na; M′ = Be, Mg, Ca; X = Cl, Br) anions, have been characterized by using many-body perturbation theory calculations. Large vertical electron detachment energies (VDEs, 5.470–6.799 eV) confirm the superhalogen identity of these anions. A larger VDE value can be obtained by introducing small M or large M′ central atoms and small halogen ligand atoms. Thus, one isomer of LiCaCl<sub>4</sub><sup>−</sup> possesses the largest VDE value. Besides, when the extra electron is shared by all ligand atoms or three bridging ligand atoms, the isomers have relatively larger VDE values.</p>