Liquid surface model for carbon nanotube energetics
Physical Review E
In the present paper we developed a model for calculating the energy of single-wall carbon nanotubes of arbitrarychirality. This model, which we call as the liquid surface model, predicts the energy of a nanotube with relative error lessthan 1% once its chirality and the total number of atoms are known. The parameters of the liquid surface model and its potential applications are discussed. The model has been suggested for open end and capped nanotubes. The influence of the catalytic nanoparticle, atop which nanotubes grow, on the nanotube stability is also discussed. The suggested model gives an important insight in the energetics and stability of nanotubes of different chirality and might be important for the understanding of nanotube growth process. For the computations we use empirical Brenner and Tersoff potentials and discuss their applicability to the study of carbon nanotubes. From the calculated energies we determine the elastic properties of the single-wall carbon nanotubes (Young modulus, curvature constant) and perform a comparison with available experimental measurements and earlier theoretical predictions.