title: Molecular modeling of dissociative and non-dissociative chemisorption of nitrosamine on close-ended and open-ended pristine and Stone-Wales defective (5,5) armchair single-walled carbon nanotubes.
abstract: The nitrosamine adsorbed on close-ended and open-ended pristine and Stone-Wales defective (5,5) armchair single-walled carbon nanotubes (SWCNTs) was studied using the B3LYP/6-31G(d) method. Structure optimization of all possible adsorption configurations based on the combination of two nitrosamine (amino- and imino-) isomers and four types of nanotubes was carried out. The most stable configuration for the nitrosamine adsorbed on the (5,5) armchair SWCNTs was found to be dissociative chemisorption. The adsorption energies of the most stable structures of the adsorption complexes of close-ended and open-ended pristine SWCNTs with the imino isomer of nitrosamine were -127.15 and -137.14 kcal mol(-1), respectively.
authors: Supramolecular Chemistry Research Unit, Department of Chemistry, Faculty of Science, Chulalongkorn University, 10330, Bangkok, Thailand. vithaya.r@chula.ac.th
authors: Vithaya
authors: V
authors: Ruangpornvisuti
mesh_terms: D000327:Adsorption; D000465:Algorithms; D003198:Computer Simulation; D037741:Fullerenes / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D015394:Molecular Structure; D037742:Nanotubes, Carbon / Q000737:chemistry*; D009602:Nitrosamines / Q000737:chemistry* / Q000493:pharmacokinetics; D013237:Stereoisomerism
chemical_list: D037741:Fullerenes; D037742:Nanotubes, Carbon; D009602:Nitrosamines; C530172:pristine (C60)