We have examined here the possibility of functionalization of the B12N12 cluster by methyl azide by means of a [2 + 3] cycloaddition reaction in analogy with the spontaneous functionalization of C20 fullerene using the same reaction. To achieve more reliable data, all possible interactions at different positions and orientations were considered by reaction channel study and potential energy surface calculations. Also, Born–Oppenheimer molecular dynamics simulations were used to find probable species which could emerge during the reactions.

中文翻译：

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B12N12 簇和甲基叠氮化物之间的 [1 + 2] 环加成而不是通常的 [2 + 3] 环加成：势能面计算和 Born-Oppenheimer 分子动力学模拟

我们在这里研究了通过 [2 + 3] 环加成反应通过甲基叠氮化物功能化 B12N12 簇的可能性，类似于使用相同反应的 C20 富勒烯的自发功能化。为了获得更可靠的数据，反应通道研究和势能面计算考虑了不同位置和方向上所有可能的相互作用。此外，Born-Oppenheimer 分子动力学模拟被用于寻找可能在反应过程中出现的物种。