Physics – Condensed Matter – Materials Science
Scientific paper
2007-07-16
Eur. Phys. J. B 32, 345 (2003)
Physics
Condensed Matter
Materials Science
9 pages, 6figures
Scientific paper
10.1140/epjb/e2003-00108-5
The structural, electronic, and optical properties of 4 A 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 A SWNTs can possibly exist inside the Zeolite channels. Especially, as an example, we have also studied the coupling effect between the ALPO_4-5 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.
Dong Jinming
Weng M.-H.
Yang Xiao-Ping
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