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Fullerene
About: Fullerene is a research topic. Over the lifetime, 12723 publications have been published within this topic receiving 359173 citations.
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TL;DR: Using an isodesmic equation, it is found that the thermodynamic stability of F-SWNT's increases with decreasing tube diameter and the mean bond dissociation energies of the C-F bonds increase as the tubes become thinner.
Abstract: The gradient corrected Perdew−Burke−Ernzerhof density functional in conjunction with a 3-21G basis set and periodic boundary conditions was employed to investigate the geometries and energies of C2F fluorinated armchair single wall carbon nanotubes (F−SWNT's) with diameters ranging from 16.4 to 4.2 A [(12,12) to (3,3)] as well as a C2F graphene sheet fluorinated on one side only. Using an isodesmic equation, we find that the thermodynamic stability of F−SWNT's increases with decreasing tube diameter. On the other hand, the mean bond dissociation energies of the C−F bonds increase as the tubes become thinner. The C−F bonds in the (5,5) F−SWNT's are about as strong as those in graphite fluoride (CF)n and are also covalent albeit slightly (<0.04 A) stretched. Whereas a fluorine atom is found not to bind covalently to the concave surface of [60]fullerene, endohedral covalent binding is possible inside a (5,5) SWNT despite a diameter similar to that of the C60 cage.
91 citations
TL;DR: This work investigates the equilibrium geometry of very large carbon clusters with special emphasis on nested multishell fullerene derivatives of spherical, cylindrical, and conic shape, and finds spherical shapes to be most stable.
Abstract: We investigate the equilibrium geometry of very large carbon clusters with special emphasis on nested multishell fullerene derivatives of spherical, cylindrical, and conic shape. For cluster sizes above 20 atoms, we find spherical shapes to be most stable. For very large sizes, a transition from single-shell fullerenes to multishell structures, locally similar to graphite, is energetically favored by the weakly attractive interaction between the shells
90 citations
TL;DR: A semi-empirical interatomic potential for carbon has been developed, based on the modified embedded atom method formalism, which describes the structural properties of various polytypes of carbon, elastic, defect and surface properties of diamonds as satisfactorily as the well-known Tersoff potential as discussed by the authors.
Abstract: A semi-empirical interatomic potential for carbon has been developed, based on the modified embedded atom method formalism. The potential describes the structural properties of various polytypes of carbon, elastic, defect and surface properties of diamonds as satisfactorily as the well-known Tersoff potential. Combined with the Lennard-Jones potential, it can also reproduce the physical properties of graphite and amorphous carbon reasonably well. The applicability of the present potential to atomistic approaches on carbon nanotubes and fullerenes is also shown. The potential has the same formalism as previously developed MEAM potentials for bcc, fcc and hcp elements, and can be easily extended to describe various metal–carbon alloy systems.
90 citations
TL;DR: The authors' simulations reveal repulsive solvent-induced interactions between two C(60) fullerenes in aqueous solution in contrast to the associative effects observed for conventional nonpolar solutes.
Abstract: Molecular-dynamics simulations of a single C60 fullerene and pairs of C60 fullerenes in aqueous solution have been performed for the purpose of obtaining improved understanding of the nature of solvent-induced interactions between C60 fullerenes in water. Our simulations reveal repulsive solvent-induced interactions between two C60 fullerenes in aqueous solution in contrast to the associative effects observed for conventional nonpolar solutes. A decomposition of the solvent-induced potential of mean force between fullerenes into entropy and energy (enthalpy) contributions reveals that the water-induced repulsion between fullerenes is energetic in origin, contrasting strongly to entropy-driven association observed for conventional nonpolar solutes. The dominance of energy in the solvent-induced interactions between C60 fullerenes arises primarily from the high atomic density of the C60 molecule, resulting in strong C60-water van der Waals attraction that is reduced upon association of the fullerenes. The w...
90 citations
TL;DR: A novel [2]rotaxane has been prepared in which fullerene C(60) behaves as both a stopper and a photoactive unit, which gives rise to effects detectable by (1)H NMR and time-resolved spectroscopy.
90 citations