C20 of molecular structures for C70Br10 or C60Cl24, which have been later confirmed by X-ray crystallography (partially with the use of synchrotron radiation). For the mixture of two compounds with known X-ray structures, C60Cl28 and C60Cl30, the experimental IR spectra were interpreted by comparison with the calculated ones using subtle differences for compounds possessing very similar structu...

Applying density functional theory (DFT) calculations, we have designed fullerenes (C20, C24, C26, C28, C30, C36, C60 and C70) intercalated phthalocyanine covalent organic frameworks (Cn-Pc-PBBA COFs). First principles molecular dynamics (MD) simulations showed that the structures of Cn-Pc-PBBA COFs are stable at room temperature and even at higher temperature (500 K). The interlayer distance o...

in this work, two parametric l-systems have been introduced to generate the figures of two series of nanostructures. these series consist of different spherical fullerenes with various number of carbon atoms. by specifying a parameter in each series a spherical fullerene can be determined. the members of the first series are c60 , c240 , c540 , c940 ,… which can be produced by applying paramete...

Infrared (IR) and ultraviolet (UV) spectroscopic analysis of eight structural isomers of C20 carbon nanostructures, i.e. ring, tadpole, bow-tie, dumb-bell, spiro, propellane, bowl and cage, were performed at different levels of theory including semi-empirical (AM1 and PM3), Hartree-Fock (HF/6-31++G, 6-31++G**) and density functional theory (B3LYP/6-31++G, 6-31++G**). A broad range of IR spectra...

If a fullerene is defined as a finite trivalent graph made up solely of pentagons and hexagons, embedding in only four surfaces is possible: the sphere, torus, Klein bottle, and projective (elliptic) plane. The usual spherical fullerenes have 12 pentagons; elliptic fullerenes, 6; and toroidal and Klein-bottle fullerenes, none. Klein-bottle and elliptic fullerenes are the antipodal quotients of ...

fullerenes are closed−cage carbon molecules formed by 12 pentagonal and n/2 – 10hexagonal faces, where n is the number of carbon atoms. patrick fowler in his lecture inmcc 2009 asked about the wiener index of fullerenes in general. in this paper werespond partially to this question for an infinite class of fullerenes with exactly 10ncarbon atoms. our method is general and can be applied to full...

We describe a new construction algorithm for the recursive generation of all non-isomorphic IPR fullerenes. Unlike previous algorithms, the new algorithm stays entirely within the class of IPR fullerenes, that is: every IPR fullerene is constructed by expanding a smaller IPR fullerene unless it belongs to a limited class of irreducible IPR fullerenes that can easily be made separately. The clas...

Closed-cage all-carbon molecules referred to as fullerenes were discovered in carbon vapor from laser heating of graphite and subsequently produced in macroscopic quantities by resistive heating of carbon rods. Suggestions that fullerenes may be involved in soot formation, and the detection, in flames, of all-carbon ions having the same masses as fullerenes, have generated much interest in the ...