Topological modeling of 1-Pentagon carbon nanocones - topological efficiency and magic sizes

摘要

In this article topological modeling techniques have been applied to the study of one pentagon carbon nanocones (apical angle 19 degrees) to derive important results about preferred sizes and chemical reactivity. This theoretical model looks to the nanocone just like a 3-connected graph and considers the topological efficiency (or topological roundness) of such a system as the long-range topological potential whose local minima correspond to magic sizes of the nanocone with high probability of formation. This study moreover shows that topology alone can determine a migration of the stable regions of the nanocone along the nanocone itself, leaving in such a way the apical pentagon in a topologically reactive status. This study expands and systematizes previous works on the same subject.