Abstract

The structures and properties of binary boron-aluminum B₅Al_n^0/-/+ (n = 1–4) clusters have been systematically explored using the density functional theory method at the B3LYP/6–311+G(d) level and the coupled cluster method at the CCSD(T)/6–311+G(2df)//B3LYP/6–311+G(d) level. Lowest-energy structures, stabilities, growth behaviors and chemical bonding of these clusters were analyzed. Our results show that when the number of doped Al atoms is one or two, the Al atoms are located at the periphery, and the host B₅ cluster preferentially forms a W-shape core, which is only slightly affected by the Al atoms. When there are three or four Al atoms, the B₅Al_n^0/-/+ (n = 3, 4) clusters have their lowest energy structures preferentially in capped bipyramid configurations. Neutral B₅Al_n (n = 1, 3) clusters are somewhat more stable than their neighboring n clusters, while anionic and cationic B₅Al_n^-/+ (n = 2, 4) clusters tend to be somewhat more stable. We also simulated the infrared (IR) spectrum and photoelectron spectroscopy (PES) of these clusters for future experimental comparison. Adaptive natural density partitioning (AdNDP) analysis shows that a variety of delocalized multicenter bonds appear in these clusters, which may enhance the stability of the clusters.

Graphical abstract

中文翻译：

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硼基团簇B 5 Al n 0 /-/ +（n = 1-4）中的结构演化：Al原子从平面W形B 5环的外围过渡到双锥体的顶点

摘要

 使用密度泛函理论方法在B3LYP / 6–311 + G（d）水平上系统地研究了二元硼铝B ₅ Al _n ^{0 /-/ +}（n = 1-4）团簇的结构和性质。CCSD（T）/ 6–311 + G（2df）// B3LYP / 6–311 + G（d）级别的耦合聚类方法。分析了这些团簇的最低能量结构，稳定性，生长行为和化学键。我们的结果表明，当掺杂的Al原子数为1或2时，Al原子位于外围，且主体B ₅簇优先形成W形核，仅受Al原子的影响很小。当有三个或四个Al原子时，B ₅ Al _n ^{0 /-/ +}（n  = 3，4）团簇在封端双锥体构型中优先具有最低的能量结构。中性B ₅ Al _n（n  = 1，3）簇比它们相邻的n簇更稳定，而阴离子和阳离子B ₅ Al _n- ^{/ +}（n  = 2，4）簇趋于更稳定。我们还模拟了这些簇的红外（IR）光谱和光电子能谱（PES），以供将来进行实验比较。自适应自然密度分区（AdNDP）分析表明，这些簇中出现了各种离域的多中心键，这可能会增强簇的稳定性。

图形概要