ABSTRACT
Nanomaterials are extremely significant products of nanotechnologies. A material which has at least one dimension in the range of 1–100 nm is known as nanomaterial. The study of nanomaterials is of high importance due to their wide range of applications in industries such as manufacturing, semiconductor, healthcare, cosmetics, sports wearing, etc. Carbon nanotube (CNT) is the most vital amongst all such materials and it gains immense importance for nanotechnology, optics, nanoelectronics, and other fields of science and technology. The bonding pattern, durability, and high aspect ratios make it useful to prepare emitters, composites, sensors, wind blades, hydrogels, artificial implants, and so on. Though there exists a number of different computational approaches to study CNT, density functional theory (DFT) is very much relevant as it provides result closer to the experimental data. In this chapter, we have presented the study of carbon nanotubes and its applications based on DFT approach.
