Interaction between zigzag single-wall carbon nanotubes and polymers: A density-functional study
- 1 June 2005
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 122 (21), 214710
- https://doi.org/10.1063/1.1925272
Abstract
Density-functional all-electrons calculations within local-density approximation show that the two isoelectronic polymers poly(para-phenylene) and poly(para-borazylene) weakly interact with zigzag single-walled carbon nanotubes. The analysis of the electronic properties of the joint systems, both with the polymer inside and outside the nanotubes, reveals a physisorption process with small changes in band structures and densities of states with respect to the constituents. We evaluate the potential barrier arising between polymers and nanotubes. Finally, we remark a generic selectivity of poly(para-phenylene) with respect to the electronic behavior of nanotubes, leading to a change in the density of states of metallic tubules.Keywords
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