Abstract:First principles simulation studies using the density functional theory have been performed on (9, 0) Zigzag Singlewalled Carbon Nanotube (SWCNT) to investigate its electronic, optical and thermodynamic properties using CASTEP (Cambridge Sequential Total Energy Package) and DFTB (Density Functional based Tight Binding) modules of the Material Studio Software version 7.0. Various functionals and sub-functionals available in the CASTEP Module (using Pulay Density Mixing treatment of electrons) and various eigen-… Show more
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