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...
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| Format: | Article |
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Frontiers Media S.A.
2022-07-01
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| Series: | Frontiers in Chemistry |
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| Online Access: | https://www.frontiersin.org/articles/10.3389/fchem.2022.936936/full |
| _version_ | 1818236789311143936 |
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| author | Hui Yang Hui-Min He Ning Li Shang Jiang Min-Jun Pang Ying Li Jian-Guo Zhao |
| author_facet | Hui Yang Hui-Min He Ning Li Shang Jiang Min-Jun Pang Ying Li Jian-Guo Zhao |
| author_sort | Hui Yang |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-12-12T12:15:27Z |
| format | Article |
| id | doaj.art-e0542aa615cc4aef82a12503b3d98dfe |
| institution | Directory Open Access Journal |
| issn | 2296-2646 |
| language | English |
| last_indexed | 2024-12-12T12:15:27Z |
| publishDate | 2022-07-01 |
| publisher | Frontiers Media S.A. |
| record_format | Article |
| series | Frontiers in Chemistry |
| spelling | doaj.art-e0542aa615cc4aef82a12503b3d98dfe2022-12-22T00:24:46ZengFrontiers Media S.A.Frontiers in Chemistry2296-26462022-07-011010.3389/fchem.2022.936936936936Design of a Novel Series of Hetero-Binuclear Superhalogen Anions MM′X4− (M = Li, Na; M′ = Be, Mg, Ca; X = Cl, Br)Hui Yang0Hui-Min He1Ning Li2Shang Jiang3Min-Jun Pang4Ying Li5Jian-Guo Zhao6Institute of Carbon Materials Science, Shanxi Datong University, Datong, ChinaPhysics Department, Taiyuan Normal University, Taiyuan, ChinaInstitute of Carbon Materials Science, Shanxi Datong University, Datong, ChinaInstitute of Carbon Materials Science, Shanxi Datong University, Datong, ChinaInstitute of Carbon Materials Science, Shanxi Datong University, Datong, ChinaInstitute of Theoretical Chemistry, College of Chemistry, Jilin University, Changchun, ChinaInstitute of Carbon Materials Science, Shanxi Datong University, Datong, ChinaA 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.https://www.frontiersin.org/articles/10.3389/fchem.2022.936936/fullsuperhalogenchloride or bromine ligandsbinuclearvertical electron detachment energytheoretical calculation |
| spellingShingle | Hui Yang Hui-Min He Ning Li Shang Jiang Min-Jun Pang Ying Li Jian-Guo Zhao Design of a Novel Series of Hetero-Binuclear Superhalogen Anions MM′X4− (M = Li, Na; M′ = Be, Mg, Ca; X = Cl, Br) Frontiers in Chemistry superhalogen chloride or bromine ligands binuclear vertical electron detachment energy theoretical calculation |
| title | Design of a Novel Series of Hetero-Binuclear Superhalogen Anions MM′X4− (M = Li, Na; M′ = Be, Mg, Ca; X = Cl, Br) |
| title_full | Design of a Novel Series of Hetero-Binuclear Superhalogen Anions MM′X4− (M = Li, Na; M′ = Be, Mg, Ca; X = Cl, Br) |
| title_fullStr | Design of a Novel Series of Hetero-Binuclear Superhalogen Anions MM′X4− (M = Li, Na; M′ = Be, Mg, Ca; X = Cl, Br) |
| title_full_unstemmed | Design of a Novel Series of Hetero-Binuclear Superhalogen Anions MM′X4− (M = Li, Na; M′ = Be, Mg, Ca; X = Cl, Br) |
| title_short | Design of a Novel Series of Hetero-Binuclear Superhalogen Anions MM′X4− (M = Li, Na; M′ = Be, Mg, Ca; X = Cl, Br) |
| title_sort | design of a novel series of hetero binuclear superhalogen anions mm x4 m li na m be mg ca x cl br |
| topic | superhalogen chloride or bromine ligands binuclear vertical electron detachment energy theoretical calculation |
| url | https://www.frontiersin.org/articles/10.3389/fchem.2022.936936/full |
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