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 ...

A spherical and cavernous carbocage molecule exhibiting faces with larger ring sizes than regular fullerenes is a suitable species for investigating how molecular magnetic properties depend on the structure of the molecular framework. The studied all-carbon gaudiene (C72) is a highly symmetrical molecule with three- and four-fold faces formed by twelve membered rings. Here, we attempt to unrave...

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.

Stable structures of icosahedral symmetry can serve numerous functional roles, including chemical microencapsulation and delivery of drugs and biomolecules, epitope presentation to allow for an efficient immunization process, synthesis of nanoparticles of uniform size, observation of encapsulated reactive intermediates, formation of structural elements for supramolecular constructs, and molecul...

Design, syntheses, and testing of new, fullerene-wheeled single molecular nanomachines, namely, nanocars and nanotrucks, are presented. These nanovehicles are composed of three basic components that include spherical fullerene wheels, freely rotating alkynyl axles, and a molecular chassis. The use of spherical wheels based on C60 and freely rotating axles based on alkynes permits directed nanos...

880-Pos Board B649 Dynamics of Amyloid Beta-Peptide (21-30) and its Iowa Mutation under Confinement and Crowding: A Molecular Dynamics Study Srinivasa Rao Jampani, Luis Cruz. Drexel University, Philadelphia, PA, USA. We present long time all-atommolecular dynamics simulations of the wild type (WT) and Iowa mutation of the amyloid b-protein (Ab) fragment (21-30) under confinement and crowding. T...

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...