We explore the relationship between Kekulé structures and maximum face independence sets in fullerenes: plane trivalent graphs with pentagonal and hexagonal faces. For the class of leap-frog fullerenes, we show that a maximum face independence set corresponds to a Kekulé structure with a maximum number of benzene rings and may be constructed by partitioning the pentagonal faces into pairs and 3...

The changes of dynamical behaviour of a single fullerene molecule inside an armchair carbon nanotube caused by the structural Peierls transition in the nanotube are considered. The structures of the smallest C20 and Fe@C20 fullerenes are computed using the spin-polarized density functional theory. Significant changes of the barriers for motion along the nanotube axis and rotation of these fulle...

The hypothesis that fullerenes grow in a carbon plasma by the addition of C2 units (the "fullerene road") has been widely acclaimed as the most plausible mechanism for formation of larger fullerenes including C60 and C70. Calculations suggest that the association of C2 with fullerenes proceeds through two classes of intermediates, "sticks" and "handles." Here we report the observation of these ...

in this paper, we calculate the eccentric connectivity index and the eccentricity sequence of two infinite classes of fullerenes with 50 + 10k and 60 + 12k (k in n) carbon atoms.

This paper presents a comprehensive study of the features growth and development coriander. The aims to assess effect fertilizers, sowing time seeding rates on passage phenological phases, plant height, quality seeds, leaf area essential oil content. addresses issue using carbon derivatives (fullerenes) as stimulants. effects fertilizers fullerenes height laboratory seed germination are compare...

We present an extension of the structural motif model [Cioslowski et al., J. Am. Chem. Soc., 2000, 122, 8265], originally proposed to predict the relative stability of medium-sized neutral fullerenes (C60-C102), to account for the correct graphene limit, thus widening its range of applicability to giant and supergiant icosahedral fullerenes. The new model has been parameterized using the densit...

A carbon heptagon ring is a key unit responsible for structural defects in sp(2)-hybrized carbon allotropes including fullerenes, carbon nanotubes and graphenes, with consequential influences on their mechanical, electronic and magnetic properties. Previous evidence concerning the existence of heptagons in fullerenes has been obtained only in off-line halogenation experiments through top-down d...

A series of buckybowls with different sizes and structures have been tested as potential receptors of fullerenes C60, C70 and C40. Among these bowls are corannulene (C20H10), sumanene (C21H12), pinakene (C28H14), hemifullerene (C30H12), circumtrindene (C36H12), pentaindenocorannulene (C50H20) and bowl-shaped hexabenzocoronene derivatives. An exhaustive study, taking into account different orien...

Both the eigenfunctions and the local density of states (DOS) near the pentagonal defects on the fullerenes was calculated analytically as a numerically. The results shows that the low-energy DOS has a cusp which drops to zero at the Fermi energy for any number of pentagons at the tip except three. For three pentagons, the nonzero DOS across the Fermi level is formed. Graphite is an example of ...

The introduction of pin-up oxygen on C60, such as in the oxidized fullerenes C60O and C60On, induced noticeable increase in the antioxidant activity as compared to pristine C60. The water-soluble inclusion complexes of fullerenes C60O and C60On reacted with linoleic acid peroxyl radical 1.7 and 2.4 times faster, respectively.