Figure 9
From: Predicting the new carbon nanocages, fullerynes: a DFT study
The density of the states’ diagrams in the fullerene, fullerane, and fulleryne structures, respectively. The density of states diagrams for the investigated nanocages are obtained using GussSumm software. Fullerenes have a larger electron affinity due to their negative LUMO levels, but fulleranes do not tend to capture electrons, due to a positive LUMO level. By considering the DOS of fullerynes, we see that their reactivity is between fullerenes and fulleranes, and unlike these two groups, as their size grows, their reactivity decreases.
