title: Functionalization of single-wall carbon nanotubes through chloroform adsorption: theory and experiment.
abstract: The interaction of chloroform (CHCl(3)) with single-wall carbon nanotubes (SWCNT) is investigated using both first principles calculations based on Density Functional Theory and vibrational spectroscopy experiments. CHCl(3) adsorption on pristine, defective, and carboxylated SWCNTs is simulated, thereby gaining a good understanding of the adsorption process of this molecule on SWCNT surfaces. The results predict a physisorption regime in all cases. These calculations point out that SWCNTs are promising materials for extracting trihalomethanes from the environment. Theoretical predictions on the stability of the systems SWCNT-CCl(2) and SWCNT-COCCl(3) are confirmed by experimental TGA data and Fourier Transform Infrared Spectroscopy (FT-IR) experiments. Results from resonance Raman scattering experiments indicate that electrons are transferred from the SWCNTs to the attached groups and these results are in agreement with the predictions made by ab initio calculations.
authors.affiliation: Departamento de Física, Universidade Federal do Ceará, Caixa Postal 6030, Campus do Pici, 60455-900 Fortaleza, Ceará, Brazil.
authors.forename: Eduardo C
authors.initials: EC
authors.lastname: Girão
authors.forename: Yvonne
authors.initials: Y
authors.lastname: Liebold-Ribeiro
authors.forename: Jerias A
authors.initials: JA
authors.lastname: Batista
authors.forename: Eduardo B
authors.initials: EB
authors.lastname: Barros
authors.forename: Solange B
authors.initials: SB
authors.lastname: Fagan
authors.forename: Josué
authors.initials: J
authors.lastname: Mendes Filho
authors.forename: Mildred S
authors.initials: MS
authors.lastname: Dresselhaus
authors.forename: Antonio G
authors.initials: AG
authors.lastname: Souza Filho