title: Nanostructured diamine-fullerene derivatives: computational density functional theory study and experimental evidence for their formation via gas-phase functionalization.
abstract: Nanostructure derivatives of fullerene C(60) are used in emerging applications of composite matrices, including protective and decorative coating, superadsorbent material, thin films, and lightweight high-strength fiber-reinforced materials, etc. In this study, quantum chemical calculations and experimental studies were performed to analyze the derivatives of diamine-fullerene prepared by the gas-phase solvent-free functionalization technique. In particular, the aliphatic 1,8-diamino-octane and the aromatic 1,5-diaminonaphthalene, which are diamines volatile in vacuum, were studied. We addressed two alternative mechanisms of the amination reaction via polyaddition and cross-linking of C(60) with diamines, using the pure GGA BLYP, PW91, and PBE functionals; further validation calculations were performed using the semiempirical dispersion GGA B97-D functional which contains parameters that have been specially adjusted by a more realistic view on dispersion contributions. In addition, we looked for experimental evidence for the covalent functionalization by using laser desorption/ionization time-of-flight mass spectrometry, thermogravimetric analysis, and atomic force microscopy.
authors.affiliation: Centro de Ciencias Aplicadas y Desarrollo Tecnológico, Universidad Nacional Autónoma de México (UNAM), Circuito Exterior, Ciudad Universitaria 04510, México D.F., Mexico. flavioc@nucleares.unam.mx
authors.forename: Flavio F
authors.initials: FF
authors.lastname: Contreras-Torres
authors.forename: Elena V
authors.initials: EV
authors.lastname: Basiuk
authors.forename: Vladimir A
authors.initials: VA
authors.lastname: Basiuk
authors.forename: Víctor
authors.initials: V
authors.lastname: Meza-Laguna
authors.forename: Taras Yu
authors.initials: TY
authors.lastname: Gromovoy