The mechanical and electronic properties of nanoscale materials are studied using the molecular dynamics (MD) and lattice Green’s function (LGF) methods. The strength and fracture properties are investigated for the nanoscale materials, quantum wires and carbon related materials like graphenes and nanotubes using the first principles O(N) molecular dynamics method. We compare the mechanical properties of nanoscale materials with those of the corresponding bulk-size materials. For the study of the defect properties in the nanocrystals like graphene sheets and nanographites, we also use the LGF method, which allows us to perform the analytic and accurate calculations. We calculate the Green function for the defective lattice, with dislocation and cracks, by solving the Dyson equation, appropriate for absolute zero temperature. After the lattice Green functions of the absolute zero temperature have been determined, the lattice parameters and interatomic force constants are adjusted to fit to materials at finite temperature T, using the statistical moment method.

K. Masuda-Jindo, Vu Van Hung  Mechanical and electronic properties of nanoscale materials studied by density functional molecular dynamics and lattice Green’s function methods // Физ. мезомех. - 2004. - Т. 7. - № 4. - С. 77-81