Are superhalogens without halogen ligand capable of transcending traditional halogen-based superhalogens? Ab initio case study of binuclear anions based on pseudohalogen ligand
The superhalogen properties of polynuclear structures without halogen ligand are theoretically explored here for several [M2(CN)5]−1 (M = Ca, Be) clusters. At CCSD(T) level, these clusters have been confirmed to be superhalogens due to their high vertical electron detachment energies (VDE). The lar...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing LLC
2015-06-01
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| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/1.4922958 |