Abstract
A systematic study of fullerene hemisphere capped finite SiC nanotubes is presented. The tubes are spin optimized using the hybrid functional B3LYP (Beckeʼs three-parameter exchange and the Lee–Yang–Parr correlation functionals) and an all electron 3-21G ⁎ basis. Capping of a SiC nanotube changes cohesive energy, HOMO–LUMO gap and other electronic and geometric properties of a SiC nanotube. Also, the carbon-capped SiC nanotubes are energetically preferable compared to silicon-capped tubes. For example, the binding energy per atom for hydrogen-terminated “infinite” SiC nanotube ( 5 , 5 ) having five unit cells is 4.993 eV, the corresponding numbers being 5.989 eV and 4.812 eV for C-capped and Si-capped nanotubes, respectively.
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