Chemical Physics Letters, Vol.326, No.1-2, 181-185, 2000
Ab initio study of the elastic properties of single-walled carbon nanotubes and graphene
The first all-electron ab initio study of Young's modulus and Poisson ratio for a number of closed single-walled nanotubes is presented. At the Hartree-Fock 6-31G* level, the results obtained compare well with experimental as well as previous theoretical studies, predicting a Young's modulus higher than 1 TPa. The calculated Young's modulus for a graphene layer is found to be smaller than for its (5,5)-nanotube counterpart.