Determine the contribution of larger adamantane clusters to high-energy products

Determine whether the experimentally observed multiply dehydrogenated and high-energy fragmentation products of ionized adamantane clusters originate from larger clusters rather than solely from the adamantane dimer cation model.

Background

The quantum-chemical reaction-pathway analysis primarily models the singly charged adamantane dimer, [Ad]$_2^+$. Most observed growth products can be rationalized through dimer fragmentation, H$_2$ elimination, cage opening, and neutral-fragment emission. However, some experimentally observed peaks lie in substantially higher-energy regions of the potential-energy surface than those emphasized in the dimer analysis. The paper therefore leaves unresolved whether these products are generated by larger adamantane clusters or by reaction pathways not represented in the dimer model.