Simulating nano-carbon materials

Abstract

The structure of carbon based nano-scale materials is extremely diverse at the molecular level and is very important in determining the properties and potential uses of these materials. Ab initio quantum mechanical methods have proved to be successful in giving insight into this structure. This is especially so, for nano-diamond clusters, -wires and -tubes. Here, we apply ab initio DFT based simulations to study some aspects of the structure and properties of graphene layers and graphene tubes to compare and contrast some of their properties such as energy, interconversion and X-ray spectra. Show more