Title: Evolucao estrutural de nanotubos de oxidos de vanadio: efeito da temperatura
Author(s): Ferreira O.P., Alves O.L., Souza Filho A.G., Santos E.J.G., Mendes Filho J.
Chemical Physics Letters, 437, No. 1-3, pp. 79-82 (22 March 2007)
The interaction of 2,3,7,8-tetrachlorinated dibenzo-p-dioxin (dioxin) with carbon nanotubes is analyzed by ab initio methods. The structural and electronic properties of the dioxin interacting with the pristine, defective and B-, N-, and Si-doped SWNTs are considered by studying different geometries. We have found that the dioxin interacts with a pure carbon nanotube although it depends on the geometry of the molecule approximation, increasing if the tube is defective.