Li Chenggang, Cui Yingqi, Tian Hao, Ren Baozeng, Li Qingyang, Li Yuanyuan, Yang Hang
Quantum Materials Research Center, College of Physics and Electronic Engineering, Zhengzhou Normal University, Zhengzhou 450044, China.
School of Chemical Engineering and Energy, Zhengzhou University, Zhengzhou 450001, China.
Nanomaterials (Basel). 2022 May 12;12(10):1654. doi: 10.3390/nano12101654.
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 CaMg ( = 1-15) clusters. Structural searches found that two Ca atoms prefer to occupy the external position of magnesium-doped systems at = 2-14. Afterward, one Ca atom begins to move from the surface into the internal of the caged skeleton at = 15. Calculations of the average binding energy, second-order difference of energies, and HOMO-LUMO gaps indicated that the pagoda construction CaMg (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.
在此，通过利用基于密度泛函理论（DFT）的粒子群优化晶体结构分析（CALYPSO）结构搜索方法，我们研究了CaMg（ = 1 - 15）团簇的整体结构和电子性质。结构搜索发现，在 = 2 - 14时，两个Ca原子倾向于占据镁掺杂体系的外部位置。之后，在 = 15时，一个Ca原子开始从表面移动到笼状骨架内部。平均结合能、能量二阶差分和HOMO - LUMO能隙的计算表明，宝塔结构的CaMg（作为幻数团簇）具有更高的稳定性。此外，模拟的红外和拉曼光谱可为未来的实验和理论研究提供理论指导。最后，确定了进一步的电子性质，包括电荷转移、态密度（DOS）和键合特性。我们希望我们的工作将为未来开发镁基纳米材料提供理论和实验指导。
