The structure of anionic NbH n − (n = 2–15) clusters and their maximum hydrogen capacity
The geometrical structures of the lowest energy states of anionic niobium-doped hydrogen clusters are determined based on Crystal structure AnaLYsis by the Particle Swarm Optimization (CALYPSO) isomer search method. The geometries and relative stabilities are determined by the B3LYP hybrid density f...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
IOP Publishing
2022-01-01
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| Series: | New Journal of Physics |
| Subjects: | |
| Online Access: | https://doi.org/10.1088/1367-2630/ac63db |