Carbon- and silicon-capped silicon carbide nanotubes: An ab initio study

► A study of fullerene hemisphere spin-optimized capped finite SiC nanotubes. ► Carbon-capped SiC nanotubes are energetically more preferred than silicon-capped. ► The binding energy per atom of a SiC nanotube (5,5) is, for example, 5.989 eV. ► HOMO-LUMO gaps of capped nanotubes are less than those of infinite nanotubes. ► Implications and applications in the fields of nanoscience and nanotechnology.