Molecular simulation to rationalize structure-property correlation of carbon nanotube

Abstract

The aim of this chapter is to discuss the role of computer simulation in the domain of nano materials with a special emphasis on carbon nanotube. In recent years, nanotubes have been a major focus of nanoscience and nanotechnology. It is a self-growing field of study attracting tremendous interest, insight and effort in research and development around the world for its multi domain applications. Nanotube has been discovered a decade ago. With lots of its potentiality it is still hard to rationalize the structure property correlation, which is otherwise impossible without using computer modeling. Molecular modeling is a method, which combines computational chemistry techniques with graphics visualization for simulating and predicting three-dimensional structures, chemical processes, and physico-chemical properties of molecules and solids. The current chapter while covering the issues of electronic structural issues of nanotubes will especially focuses on the sensing issue. It will cover the role of reactivity index to design new carbon nanotubes efficient for sensing or storage capability at par with the global concern of environmental safety. We wish to show the capability of molecular modeling as a state of art to design new futuristic materials of interest to satisfy industrial needs. © Springer-Verlag Berlin Heidelberg 2010.