Modeling of Nanostructures

Materials properties show a dependence on the dimensionality of the systems studied. Due to the increased importance of surfaces and edges, lower-dimensional systems display behavior that may be widely different from their bulk counterparts. As a means to complement the newly developed experimental methods to study these reduced dimensional systems, a large fraction of the theoretical effort in the field continues to be channeled towards computer simulations. This chapter reviews briefly the computational methods used for the low dimensional materials and presents how the materials properties change with dimensionality. Low dimensional systems investigated are classified into a few broad classes: 0D nanoparticles, 1D nanotubes, nanowires, nanorods, and 2D graphene and derivatives. A comprehensive literature will guide the readers’ interest in computational materials sciences.