Optical properties of 4 Å single-walled carbon nanotubes inside the zeolite channels studied from first principles calculations
Department of Physics and National Laboratory of Solid
State Microstructures, Nanjing University, Nanjing 210093, P.R. China
Corresponding author: a email@example.com
Published online: 11 April 2003
The structural, electronic, and optical properties of 4 Å single-walled carbon nanotubes (SWNTs) contained inside the zeolite channels have been studied based upon the density-functional theory in the local-density approximation (LDA). Our calculated results indicate that the relaxed geometrical structures for the smallest SWNTs in the zeolite channels are much different from those of the ideal isolated SWNTs, producing a great effect on their physical properties. It is found that all three kinds of 4 Å SWNTs can possibly exist inside the Zeolite channels. Especially, as an example, we have also studied the coupling effect between the ALPO4-5 zeolite and the tube (5,0) inside it, and found that the zeolite has real effects on the electronic structure and optical properties of the inside (5,0) tube.
PACS: 78.67.Ch – Nanotubes / 73.22.–f – Electronic structure of nanoscale materials: clusters, nanoparticles, nanotubes, and nanocrystals / 78.40.Ri – Fullerenes and related materials
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2003