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 st...

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Bibliographic Details
Published in:New journal of physics 2021-10, Vol.23 (10), p.103002
Main Authors: Zhu, Ben-Chao, Deng, Ping-Ji, Guo, Jia, Lu, Zeng, Zhao, Jun
Format: Article
Language:English
Subjects:
Cages
CALYPSO
Charge transfer
Chemical bonds
Clusters
Covalent bonds
DFT
First principles
Hydrogen storage
Magnesium
Nanomaterials
Palladium
Pd-doped
PdMg
PdMg n clusters
Physics
Structural stability
Transition metals
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Summary: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 structure to a cage-like structure, and interestingly, the single Pd atom always immerses in the Mg n clusters except for PdMg2 and PdMg3. Stability studies indicate that PdMg4, PdMg7, PdMg10, and PdMg15 clusters have relative robust stability and can be identified as ‘magic’ clusters. Most importantly, chemical bonding studies reveal that Pd–Mg is always non-covalent bond (closed-shell) interaction in all PdMg n (n = 2–20) clusters, and PdMg6 and PdMg7 are the critical sizes at which Mg–Mg covalent interactions occur. The geometric structure database of transition metal-doped Mg clusters will be enriched by this study, and it also provides, at least theoretically, new members of cage-like structures for magnesium-based hydrogen storage nanomaterials.
ISSN:1367-2630
1367-2630
DOI:10.1088/1367-2630/ac2853