Publication Type
Journal
Journal Name
Physical Review B
Publication Date
Volume
89
Issue
24
Abstract
We develop a graph theoretical formalism to account for the fact that sp2 carbon can become spin
ordered or generate free radicals for purely topological reasons. The graph theory method is combined
with open-density-functional theory calculations to establish the existence of a universal energy
of frustration term that is shown to greatly improve the description of carbon nanostructure energetics
using classical force-fields. The methodology is illustrated for a number of systems and,
owing to the small computational overhead associated, is shown to be easily integratable into any
modeling approach based on an adjacency matrix.
