The adsorption of molecular deuterium (D₂) onto charged cobalt‐fullerene‐complexes Co_nC₆₀⁺ (n=1–8) is measured experimentally in a few‐collision reaction cell. The reactivity is strongly size‐dependent, hinting at clustering of the transition metal atoms on the fullerenes. Formation and desorption rate constants are obtained from the pressure‐dependent deuterogenation curves. DFT calculations indeed find that this transition metal clustering is energetically more favorable than decorating the fullerene. For n=1, D₂ is predicted to bind molecularly and for n=2 dissociative and molecular configurations are quasi‐isoenergetic. For n=3–8, dissociation of D₂ is thermodynamically preferred. However, reaching the ground state configuration with dissociated deuterium on the timescale of the experiment may be hindered by dissociation barriers.

中文翻译：

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钴-富勒烯配合物对氘的反应性。

在几个碰撞反应池中，通过实验测量了分子氘（D ₂）在带电的钴-富勒烯-复合物Co _n C ₆₀ ⁺（n = 1–8 ）上的吸附。反应性强烈依赖于尺寸，暗示过渡金属原子在富勒烯上聚集。形成和解吸速率常数从压力相关的氘代曲线获得。DFT计算确实发现，这种过渡金属团簇在能量上比装饰富勒烯更有利。对于n = 1，预计D ₂分子结合，而对于n = 2，则解离，分子构型是准等能的。对于n= 3–8，热力学上优选D _2的解离。但是，离解障碍可能会阻碍在实验的时间范围内使用离解的氘达到基态构型。