Density functional study of the mechanical properties in single-layered graphene sheet

By means of the density functional theory, we studied the structural and mechanical properties (the Young's modulus, shear modulus and Poisson's ratio) of single-layered graphene sheets (SLGS). The calculations were performed with a linear combination of atomic orbitals method using pseudopotentials and the generalized gradient approximation for the exchange-correlation potential. The uniaxial stress is applied along the one preferential direction for the range of $\pm $10{\%} in the unitary deformation. We found that the bond lengths between carbon atoms in SLGS are larger than the experimental value of graphite and the mechanical properties showed good agreements with the data available in the literature.