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Quantum Chemistry Study on the Structures and Electronic Properties of Bimetallic $Ca_{2}$-Doped Magnesium $Ca_{2}Mg_{n}$ (n = 1–15) Clusters
| Content Provider | MDPI |
|---|---|
| Author | Li, Chenggang Cui, Yingqi Tian, Hao Ren, Baozeng Li, Qingyang Li, Yuanyuan Yang, Hang |
| Copyright Year | 2022 |
| Description | Here, by utilizing crystal structure analysis through the particle swarm optimization (CALYPSO) structural searching method with density functional theory (DFT), we investigate the systemic structures and electronic properties of $Ca_{2}Mg_{n}$ (n = 1–15) clusters. Structural searches found that two Ca atoms prefer to occupy the external position of magnesium-doped systems at n = 2–14. Afterward, one Ca atom begins to move from the surface into the internal of the caged skeleton at n = 15. Calculations of the average binding energy, second-order difference of energies, and HOMO–LUMO gaps indicated that the pagoda construction $Ca_{2}Mg_{8}$ (as the magic cluster) has higher stability. In addition, the simulated IR and Raman spectra can provide theoretical guidance for future experimental and theoretical investigation. Last, further electronic properties were determined, including the charge transfer, density of states (DOS) and bonding characteristics. We hope that our work will provide theoretical and experimental guidance for developing magnesium-based nanomaterials in the future. |
| Starting Page | 1654 |
| e-ISSN | 20794991 |
| DOI | 10.3390/nano12101654 |
| Journal | Nanomaterials |
| Issue Number | 10 |
| Volume Number | 12 |
| Language | English |
| Publisher | MDPI |
| Publisher Date | 2022-05-12 |
| Access Restriction | Open |
| Subject Keyword | Nanomaterials Calypso Dft Stability Ca2mgn Clusters |
| Content Type | Text |
| Resource Type | Article |
