Molecular modeling is applying computer software to describe the molecular systems. This leads to understating many systems and structures in chemical, biological systems. Molecular modeling is now widely used in much basic as well as applied science. On the other hand, carbonaceous materials which also known as carbon nano materials have attracted interests of many researchers according to their amazing special structures and extraordinary electronic properties. So that, research on the carbon nano materials are now increasing rapidly. Accordingly, carbon nano materials are surveyed with special care to fullerene, carbon nanotubes and graphene as well as their based systems. The review include how can molecular modelling describe the physical, chemical and functionality of the carbon nano materials. The review includes the following points
Introduction
Molecular modeling
Calculated parameters through molecular modeling
Carbon nano materials
Fullerene based systems
CNT based systems
Graphene based systems
Modeling other forms of carbon
Conclusion and outlook