Probing the structural evolution, electronic and spectral properties of beryllium doped magnesium and its ion clusters,New Journal of Chemistry

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Probing the structural evolution, electronic and spectral properties of beryllium doped magnesium and its ion clusters
New Journal of Chemistry ( IF 2.7 ) Pub Date : 2020-09-09 , DOI: 10.1039/d0nj03483e
Lu Zeng _{1,

2,

3,

4} , Mei-Kun Liang _{1,

2,

3,

4} , Xiao-Fan Wei _{1,

2,

3,

4} , Jia Guo _{4,

5,

6,

7} , Shuai Zhang _{4,

8,

9,

10} , Jie Bi _{4,

11,

12,

13} , Wei Dai _{4,

14,

15,

16} , Ben-Chao Zhu _{4,

5,

6,

7}

Affiliation

College of Materials Science and Engineering
Chongqing University
Chongqing 400044
China
School of Public Health
Hubei University of Medicine
Shiyan 442000
Department of Physics
Nanyang Normal University
Nanyang 473061
School of Mathematics and Physics
China University of Geosciences (Wuhan)
Wuhan 430074
Department of Physics & Mechanical and Electronic Engineering
Hubei University of Education
Wuhan 430205

Beryllium doped small-sized magnesium and its ion clusters are fully studied in this work. CALMPSO software was used to search for BeMg^Q_n (Q = 0, ±1, n = 2–12) clusters’ structures. The structural optimization with density functional theory (DFT) of BeMg^Q_n clusters was performed by two functionals B3PW91/6-311G(d,p) and PBE0/6-311G(d,p). Although the structures of clusters are diverse, their geometries with 3D structures can be summarized as two types of growth mechanism based on tetrahedron and tower-like. Calculations of the size dependence of the lowest energy state of BeMg^Q_n clusters using the two functionals, including average binding energy, second-order energy difference, HOMO–LUMO energy gap, VIP and VEA, coincidentally indicate that BeMg⁰₉, BeMg⁺¹₉ and BeMg⁻¹₈ are the local most stable clusters. For providing theoretical guidance for future experimental observations, the theoretical computations and simulations of BeMg⁻¹_n clusters’ PES and BeMg^Q_n (Q = 0, ±1, n = 2–12) clusters’ IR and Raman spectra were performed. Finally, ELF, MO and DOS analyses of the local most stable clusters were carried out, and it was found that their stability mainly originated from the σ-type covalent bond formed by the interaction between the s- and p-orbitals of Be and Mg atoms.

中文翻译：

探索铍掺杂镁及其离子簇的结构演变，电子和光谱性质

这项工作充分研究了铍掺杂的小型镁及其离子簇。使用CALMPSO软件搜索BeMg ^Q_n（Q = 0，±1，n = 2–12）团簇的结构。通过两个功能B3PW91 / 6-311G（d，p）和PBE0 / 6-311G（d，p）使用BeMg ^Q_n簇的密度泛函理论（DFT）对结构进行了优化。尽管簇的结构各不相同，但它们具有3D结构的几何形状可以概括为基于四面体和塔状的两种生长机制。BeMg ^Q_n最低能量态的尺寸依赖性计算使用包括平均结合能，二阶能量差，HOMO-LUMO能隙，VIP和VEA在内的两个功能的聚类，同时表明BeMg ⁰₉，BeMg ⁺¹₉和BeMg ^-1₈是局部最稳定的聚类。为了为将来的实验观察提供理论指导，BeMg ^-1_n团簇的PES和BeMg ^Q_n（Q = 0，±1，n= 2–12）执行了群集的IR和拉曼光谱。最后，对局部最稳定的团簇进行了ELF，MO和DOS分析，发现它们的稳定性主要源自Be和Mg的s和p轨道相互作用形成的σ型共价键。原子。

更新日期：2020-10-15

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