Design of a Novel Series of Hetero-Binuclear Superhalogen Anions MM′X4− (M = Li, Na; M′ = Be, Mg, Ca; X = Cl, Br)
A series of hetero-binuclear superatom motifs involving chloride/bromide ligands, that is, MM′X4− (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...
| Main Authors: | , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Frontiers Media S.A.
2022-07-01
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| Series: | Frontiers in Chemistry |
| Subjects: | |
| Online Access: | https://www.frontiersin.org/articles/10.3389/fchem.2022.936936/full |
| Summary: | A series of hetero-binuclear superatom motifs involving chloride/bromide ligands, that is, MM′X4− (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 LiCaCl4− 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. |
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| ISSN: | 2296-2646 |