SINGLE WALLED CARBON NANOTUBES AND EFFECT OF DEFECTS & IMPURITIES

Abstract

In recent years, nanotechnology has been gaining a lot of attention due to the vast range of applications. CNTs are widely used because of extraordinary properties which make perfect use in different industries.In this study we are trying to find out energy changes in Singled Walled Carbon Nanotube (SWCNTs) while having some defects and impurity elements which will be helpful in determining different other physical properties of SWCNT. Molecular dynamics (MD) simulations, Avogadro and Origin have been used, for the analysis of SWCNTs, which is considered to be ideal Molecular structure (Mol-structure). The presence of vacancy defects and impurities in SWCNTs could lead to deviation from their ideal behaviour and thus affecting the original properties. SWCNTs with 1, 2, 3 & 4 carbon missing shows a trend by decreasing the energy as vacancy increases. Metal impurities (FE, Ni, Co) are taken in percentage of 0.5, 1, 1.5, 2 and optimisation energies is fond to be decreasing with increasing percentages of impurity.