Searching new structures of beryllium‐doped in small‐sized magnesium clusters: Be 2 MgQ n (Q = 0, −1; n = 1–11) clusters DFT study,Journal of Computational Chemistry

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Searching new structures of beryllium‐doped in small‐sized magnesium clusters: Be 2 MgQ n (Q = 0, −1; n = 1–11) clusters DFT study
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2020-06-08 , DOI: 10.1002/jcc.26359
Lu Zeng ₁ , Ping-Ji Deng ₂ , Jie Bi ₃ , Ben-Chao Zhu ₂

Affiliation

Using CALYPSO method to search new structures of neutral and anionic beryllium‐doped magnesium clusters followed by density functional theory (DFT) calculations, an extensive study of the structures, electronic and spectral properties of Be2MgnQ (Q = 0, −1; n = 2–11) clusters is performed. Based on the structural optimization, it is found that the Be2MgnQ (Q = 0, −1) clusters are shown by tetrahedral‐based geometries at n = 2–6 and tower‐like‐based geometries at n = 7–11. The calculations of stability indicate that Be2Mg5Q=0, Be2Mg5Q=−1, and Be2Mg8Q=−1 clusters are “magic” clusters with high stability. The NCP shows that the charges are transferred from Mg atoms to Be atoms. The s‐ and p‐orbitals interactions of Mg and Be atoms are main responsible for their NEC. In particular, chemical bond analysis including molecular orbitals (MOs) and chemical bonding composition for magic clusters to further study their stability. The results confirmed that the high stability of these clusters is due to the interactions between the Be atom and the Mg5 or Mg8 host. Finally, theoretical calculations of infrared and Raman spectra of the ground state of Be2MgnQ (Q = 0, −1; n = 1–11) clusters were performed, which will be absolutely useful for future experiments to identify these clusters.

中文翻译：

在小尺寸镁团簇中寻找铍掺杂的新结构：Be 2 MgQ n (Q = 0, -1; n = 1–11)团簇 DFT 研究

使用 CALYPSO 方法搜索中性和阴离子铍掺杂镁簇的新结构，然后进行密度泛函理论 (DFT) 计算，广泛研究 Be2MgnQ (Q = 0, -1; n = 2) 的结构、电子和光谱特性–11) 集群被执行。基于结构优化，发现 Be2MgnQ (Q = 0, -1) 簇在 n = 2-6 处由基于四面体的几何图形和在 n = 7-11 处的塔状几何图形显示。稳定性计算表明，Be2Mg5Q=0、Be2Mg5Q=-1和Be2Mg8Q=-1簇是具有高稳定性的“神奇”簇。NCP 表明电荷从 Mg 原子转移到 Be 原子。Mg 和 Be 原子的 s 和 p 轨道相互作用是它们 NEC 的主要原因。特别是，化学键分析包括分子轨道 (MO) 和魔法簇的化学键组成，以进一步研究它们的稳定性。结果证实，这些团簇的高稳定性是由于 Be 原子与 Mg5 或 Mg8 主体之间的相互作用。最后，对 Be2MgnQ (Q = 0, -1; n = 1-11) 簇基态的红外和拉曼光谱进行了理论计算，这对于未来识别这些簇的实验绝对有用。

更新日期：2020-06-08

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