A single palladium atom immerses in magnesium clusters: PdMg n (n = 2–20) clusters DFT study
The structure, stability, charge transfer, and chemical bonding properties of palladium-doped magnesium clusters, PdMg _n ( n = 2–20), are comprehensively researched by CALYPSO software within first-principles DFT computations. It is shown that the cluster structure evolved from a tetrahedral-based...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
IOP Publishing
2021-01-01
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| Series: | New Journal of Physics |
| Subjects: | |
| Online Access: | https://doi.org/10.1088/1367-2630/ac2853 |