This report reviews the thermally activated delayed fluorescence (TADF) displayed by fullerenes. From the analysis of the steady-state data, time-resolved data, or by a combination of both, it is possible to determine several important photophysical parameters of fullerenes. Herein we also cover the development of temperature and oxygen sensors based on the TADF effect exhibited by fullerene C(...

fullerene chemistry is nowadays a well-established field of both theoretical and experimental investigations‎. this study considers the symmetry of small fullerenes cage c24 and c28‎. ‎using pm3 program for c24 and c28 fullerenes, oh and td symmetry were confirmed, respectively‎. ‎ the mentioned algorithm to compute the automorphism group of these fullerenes with connectivity and geometry of th...

Algorithms and working expressions for a grid-based fast multipole method (GB-FMM) have been developed and implemented. The computational domain is divided into cubic subdomains, organized in a hierarchical tree. The contribution to the electrostatic interaction energies from pairs of neighboring subdomains is computed using numerical integration, whereas the contributions from further apart su...

We describe an efficient new algorithm for the generation of fullerenes. Our implementation of this algorithm is more than 3.5 times faster than the previously fastest generator for fullerenes - fullgen - and the first program since fullgen to be useful for more than 100 vertices. We also note a programming error in fullgen that caused problems for 136 or more vertices. We tabulate the numbers ...

New strapped porphyrin-based hosts with different π-conjugated moieties and linkers have been prepared and their ability to bind with fullerenes was studied in dilute solution. We found that the ability of these hosts to bind with fullerenes strongly depends on their chemical nature and more precisely on the substitution pattern of the porphyrin deck. As expected, the more electron-rich hosts c...

Biological applications of fullerenes are severely impeded by our incomplete understanding of their toxicity. Here we extend a recently developed computational method to gain insight into the behavior of fullerenes in lipid bilayer systems. The physical behavior of fullerenes is captured through a continuum model incorporating both their hollow geometry and surface chemistry. By using this mode...

We use structure-optimization techniques to study the equilibrium packing of fullerenes in carbon nanotube peapods. Our results for nanotubes containing Cn fullerenes with 60ønø84 atoms indicate that the fullerenes are more densely packed in the nanotubes than in the bulk crystal, in agreement with experimental data. We find that the reduction of the interfullerene distance, as well as a struct...

The antioxidative effect of fullerenes C(60) and C(70) was examined by measuring the inhibition of methyl linoleate (MeL) peroxidation in toluene initiated by 2,2'-azobis(2,4-dimethylvaleronitrile) (AMVN). The fullerenes retarded the formation of MeL hydroperoxides and lowered the rate of propagation. The reaction rates of fullerenes with AMVN-derived peroxyl radicals were much higher than that...

Fullerenes are molecules of carbon that are modeled by trivalent plane graphs with only pentagonal and hexagonal faces. Scaling up a fullerene gives a notion of similarity, and fullerenes are partitioned into similarity classes. In this expository article, we illustrate how the values of two important fullerene parameters can be deduced for all fullerenes in a similarity class by computing the ...

The energetics of large-sized fullerenes and carbon nanotubes is investigated through first-principles pseudopotential calculations for the carbon cluster of CN (60<N<540). The strain energy due to the presence of pentagons, in addition to the curvature effect, makes an important contribution to the energetics of the fullerenes and nanotubes and accurately describes the N dependence of the ener...