Buckling and competition of energy and entropy lead conformation of single-walled carbon nanocones

Abstract

Using a continuum model, expressions for the elastic energy, defect energy, structure entropy, and mixing entropy of carbon nanocones are proposed analytically. The optimal conformation of carbon nanocones is studied by imposing minimization of free energy and analyzing the effects that the buckling of a nanocone’s walls have during formation. The model explains the experimentally observed preference of 19.2° for the cone angle of carbon nanocone. Furthermore, it predicts the optimal conformation of carbon nanocones to result in a cone angle of 19.2°, radius of 0.35nm, and critical length of 24nm, all of which agree very well with experimental observations.