Electronic Properties and CO<sub>2</sub>-Selective Adsorption of (NiB)<sub>n</sub> (<i>n</i> = 1~10) Clusters: A Density Functional Theory Study
In this study, we investigated the electronic properties and selective adsorption for CO<sub>2</sub> of nickel boride clusters (NiB)<sub>n</sub>, (n = 1~10) using the first principles method. We optimized the structures of the clusters and analyzed their stability based on binding energy per atom. I...
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| Main Authors: | , , , , |
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| Format: | Artigo |
| Language: | Inglês |
| Published: |
MDPI AG
2023-07-01
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| Series: | Molecules |
| Subjects: | |
| Online Access: | https://www.mdpi.com/1420-3049/28/14/5386 |
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