期刊
NANOMATERIALS
卷 12, 期 10, 页码 -出版社
MDPI
DOI: 10.3390/nano12101654
关键词
CALYPSO; DFT; stability; Ca2Mgn clusters
类别
资金
- Natural Science Foundation of China [U1404109, 11504334, 11904328, 12104416]
- China Postdoctoral Science Foundation [2017M623310XB]
- Training Plan for Young backbone Teachers in Zhengzhou Normal University [QNGG-211361]
- Provincial student's project for innovation and entrepreneurship training program [S202012949018, S202112949002]
By using the CALYPSO structural searching method and DFT, we investigated the structures and electronic properties of Ca2Mgn (n = 1-15) clusters. It was found that at n = 2-14, two Ca atoms prefer to occupy the external position of magnesium-doped systems. The pagoda construction Ca2Mg8 was identified as the magic cluster with higher stability. We hope that our work will provide theoretical and experimental guidance for developing magnesium-based nanomaterials in the future.
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 Ca2Mgn (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 Ca2Mg8 (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.
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