Department of Chemistry, Cotton University, Guwahati, India.
J Comput Chem. 2023 Jul 30;44(20):1733-1739. doi: 10.1002/jcc.27122. Epub 2023 Apr 29.
Quantum chemical calculations were carried out to investigate the noble gas binding ability of Be B cluster. Calculations reveal that heavier noble gas atoms (ArXe) form stable complexes with this cluster. Detailed bonding analyses reveal that the noble gas atoms act as donor fragment in the formation of Ng → Be donor-acceptor bonds. Three noble gas atoms can consecutively form bonds with the Be atom of the Be B cluster.
采用量子化学计算方法研究了 BeB 团簇对稀有气体的束缚能力。计算结果表明，较重的稀有气体原子（ArXe）与该团簇形成稳定的配合物。详细的成键分析表明，稀有气体原子在 Ng→Be 供体-受体键的形成中充当供体片段。三个稀有气体原子可以与 BeB 团簇的 Be 原子连续形成键。
