当前位置: X-MOL 学术Mater. Today Commun. › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
The structures, electronic properties, and chemical bonding of binary alloy boron–aluminum clusters series B4Aln0/−/+ (n = 1–5)
Materials Today Communications ( IF 3.8 ) Pub Date : 2020-01-13 , DOI: 10.1016/j.mtcomm.2020.100914
Limei Wen , Guoliang Li , Li-Ming Yang , Hui Pan , Eric Ganz

The geometry structures, electronic properties, and chemical bonding of neutral, anionic and cationic alloy B4Aln (n = 1–5) clusters series were systematically studied by using density functional theory at the B3LYP/6-311+G(d) level of theory for geometry optimization and using coupled cluster single point energy calculations at the CCSD(T)/6-311+G(2df)//B3LYP/6-311+G(d) level of theory. Comprehensive structure search and calculations demonstrate that the Al atoms tend to occupy the periphery sites of all alloy clusters, and the lowest–energy structures prefer low spin states (singlet or doublet). For small alloy cluster with total number of atoms ≤6, the clusters display the rare Anti-Van’t Hoff/Le Bel motifs planar tetracoordinate boron (ptB) and planar pentacoordinate boron (ppB), whereas, for total number of atoms ≥7, it shows 3D configuration. To evaluate the stabilities and electronic properties of the global minimum isomers of each stoichiometry at different charge states, the binding energy, fragmentation energy, second–order difference of the total energy, HOMO–LUMO gap, ionization potential, and electron affinity have been evaluated. We find that for anionic and cationic alloy B4Aln−/+ (n = 1–5) clusters, the odd–n systems are more stable than the even–n ones. AdNDP analyses of the chemical bonding of the global minimum structures indicate that the classical 2c–2e bonds and multicenter nc–2e (n = 3–9) delocalized bonds are responsible for the stability of boron–aluminum mixed alloy clusters.



中文翻译:

二元合金硼铝团簇系列B 4 Al n 0 /-/ +(n = 1-5)的结构,电子性质和化学键

中性,阴离子和阳离子合金B 4 Al n的几何结构,电子性质和化学键合(n = 1-5)群集系列是通过在B3LYP / 6-311 + G(d)理论水平上使用密度泛函理论进行几何优化和在CCSD(T)/上使用耦合群集单点能量计算系统地研究的6-311 + G(2df)// B3LYP / 6-311 + G(d)的理论水平。全面的结构搜索和计算表明,Al原子倾向于占据所有合金簇的外围位置,能量最低的结构更喜欢低自旋态(单重态或双峰态)。对于原子总数≤6的小型合金簇,该簇显示出罕见的Anti-Van't Hoff / Le Bel图案平面四坐标硼(ptB)和平面五坐标硼(ppB),而对于原子总数≥7 ,它显示了3D配置。为了评估每个化学计量的全局最小异构体在不同电荷状态下的稳定性和电子性质,对结合能,碎片能,总能的二级差,HOMO-LUMO间隙,电离能和电子亲和力进行了评估。 。我们发现对于阴离子和阳离子合金B4个Al n- / +(n = 1-5)簇,奇数n系统比偶数n系统更稳定。对整体最小结构化学键的AdNDP分析表明,经典的2c-2e键和多中心nc-2e(n = 3-9)离域键是硼铝混合合金团簇的稳定性的原因。

更新日期:2020-01-13
down
wechat
bug