Properties of carbon nanotube–zeolite complex from first-principles calculations

Using first-principles calculations, we study the structural, electronic and optical properties of a complex system where the 0.4 nm carbon nanotubes are confined inside the AlPO4-5 zeolite (AFI) channels. The interaction between the tube and AFI is described within the framework of local density approximation (LDA). Our results indicate that the AFI zeolite cannot be simply regarded as an inert template, and it has real effect on the physical properties of the carbon nanotubes grown inside.