Interaction between zigzag single-wall carbon nanotubes and polymers: a density-functional study.
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.
Simeoni
Mirko
M
Department of Physics and INFM-CASTI, University of L'Aquila, 67010 Coppito (L'Aquila), Italy. mirko.simeoni@aquila.infn.it
De Luca
Cinzia
C
Picozzi
Silvia
S
Santucci
Sandro
S
Delley
Bernard
B