The results of InGaAs/GaAs nanotubes synthesis on atomic scale using molecular dynamics are presented. On the basis of a comparison with mechanics of continua it is shown that the radius of nanotubes obtained by molecular dynamics calculations are less than elasticity theory predicts. The discrepancy exceeds 30 % for thinnest heterostructures. The proposed simple discrete model produces estimation of the correction to the elasticity theory formula due to discreteness of the matter. Though this correction also predicts decrease for equilibrium heterostructure radius of curvature, its value is not sufficient for explanation of molecular dynamics results. A comparison of the potential energy distribution with elasticity theory predictions shows the importance of heterostructure surface layer contribution to this discrepancy.

A.V. Bolesta, I.F. Golovnev, V.M. Fomin  Molecular dynamics simulations of InGaAs/GaAs nanotubes synthesis // Физ. мезомех. - 2004. - Т. 7. - № Спец2. - С. 8-10