Density functional study of SWCN in channels of AlPO4 — 5 single crystals

Abstract

Density functional theory (DFT) is used to study systems composed of the AlPO4‐5 zeolite (AFI) and carbon nanotubes monodispersed in the zeolite channel. The energetic stability of small freestanding isolated zigzag nanotubes as well as their stability in the AFI channel is investigated. The electronic and vibrational properties of the free (6,0) nanotube are compared with those of the tube in the AFI channel. The radial breathing mode of nanotubes in the AFI channel is analyzed in detail.