Theoretical investigation on the filling of Carbon Nanotubes by H+, Li+ and H2

B.9
Log Number: 82 Abstract Submitted to the

Theoretical investigation on the filling of Carbon Nanotubes by H⁺, Li⁺ and H₂

Tapas Kar, Jayasree Pattanayak and Steve Scheiner

Dept. of Chemistry, Southern Illinois University, Carbondale, IL 62901-4409
Contact e-mail: tapaskar@siu.edu

The placement of H⁺, Li⁺ and H₂ into small carbon nanotubes, namely, (3,0), (4,0) and (5,0), is studied using density functional theory. Becke's three parameter functional, augmented by the functionals of Lee, Yang and Parr (B3LYP), is used to model the exchange and correlation. Three different basis sets, namely, STO-3G, 3-21G and 6-31G*, are used. Geometries of the empty nanotubes are fully optimized and they are found to be semiconductors. The band gap varies inversely with the diameter of the tube. H⁺, Li⁺ and H₂ are next held fixed at the center of each tube while other geometric parameters are optimized. Changes in tube length and diameter, band gap and stability upon filling the tubes by H⁺, Li⁺ and H₂ are discussed.

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Last modification: 2020.07.24 (Friday) 20:31:36 EDT