Theoretical studies of doped C60 and carbon nanotubes

Abstract

This thesis describes various properties of naonoclusters, fullerenes (C60) and single walled carbon nanotubes (SWCNTs) using first principle methods based on density functional theory (DFT). It is well known that when different foreignatoms are encapsulated into the fullerene cage, its structural and electronic properties are altered. The properties of resultant complexes depend upon the nature of dopant atoms and that of the parent fullerene. Theoretical investigation of such species is helpful in assessing there structures, stabilities and properties, and further plays an important role in their experimental investigation. Endohedral fullerenes and carbon nanotubes have found numerous applications in the fields of microelectronics, quantum computing, and biomedicine. In this thesis we discuss some of the properties of endohedral carbon nano structures i.e. Cu, Ag, Al and Ga doped endohedral fullerenes and carbon nanotubes in detail. newline