Ab initio calculations performed on a series of lanthanide encapsulated fullerenes reveal {DyOSc}@C82 to be one of the best host-guest pairs to offer a barrier height exceeding 1400 cm-1. The high-symmetry environment preserved inside the cage quenches the QTM effects up to third-excited states leading to very larger barrier heights and this opens up a new possibility of obtaining attractive SM...

Novel chiral catalytic systems based on both organic compounds and metal salts have been developed for the enantioselective [3 + 2] cycloaddition of münchnones onto fullerenes and olefins. These two different approaches proved to be efficient and complementary in the synthesis of optically active pyrrolino[3,4:1,2][60]fullerenes with high levels of enantiomeric excess and moderate to good conve...

I discuss the symmetry of fullerenes, viruses and geodesic domes within a unified framework of icosadeltahedral representation of these objects. The icosadeltahedral symmetry is explained in details by examination of all of these structures. Using Euler’s theorem on polyhedra, it is shown how to calculate the number of vertices, edges, and faces in domes, and number of atoms, bonds and pentagon...

An algorithm has been developed for the construction of planar graphs for two series of IPR fullerenes of the general formula C50þ 10n and C60þ 12n (n 1⁄4 1, 2, 3,. . .) maintaining 5and 6-fold rotational symmetry, respectively. Some important utilities of these graphs have been shown. Simple rules have then been developed for factorising these graphs in order to obtain the eigenvalues correspo...

Conjugated rigid rod molecules are extensively studied for their optical and semiconducting properties. Since their size is suitable for the inclusion in SWNTs, they are optimal candidates molecules to obtain hybrid systems emitting in the visible spectral range [1]. Such hybrids systems are called peapods where the nanotube is the “pod” and the inserted molecule the “pea”. Successful encapsula...

A computer code and algorithm are developed for the computer perception of molecular symmetry. The code generates and uses the Euclidian distance matrices of molecular structures to generate the permutationinversion group of the molecule. The permutation-inversion group is constructed as the automorphism group of the Euclidian distance matrix. Applications to several molecular structures and fu...

Internet Electron. J. Mol. Des. 2003, 1, 000–000 Abstract Motivation. The periodic table (PT) of the elements suggests that hydrogen could be the origin of everything. The construction principle is an evolutionary process that is formally similar to those of Darwin and Oparin. The PT of fullerenes suggests that C60 could be the origin of fullerenes and C30 could be considered as the element zer...

We investigate the size-dependent dielectric response of carbon fullerenes with up to 3840 atoms in the framework of the linear response theory. Our results suggest a significant polarizability enhancement due to quantum size effects with respect to classical or semiclassical calculations. The accuracy of our results, based on a parametrized Hamiltonian, is verified by ab initio time dependent ...

We investigate high-order harmonic generation in a sequence of icosahedral fullerenes using the extension of the so-called three-step or Lewenstein model to the molecular case. The high harmonic spectra obtained at midinfrared wavelengths show modulations in the plateau region. These modulations are due to the coherent superposition of the contributions from the atomic centers in the molecule t...

Decay and fusion as two different mechanisms of stability loss for the (C 20) 2 cluster dimer ABSTRACT The thermal stability of the (C 20) 2 cluster dimer consisting of two C 20 fullerenes is examined using a tight-binding approach. Molecular dynamics simulations of the (C 20) 2 dimer at temperatures T = 2000-3500 K show that the finite lifetime τ of this metastable system is determined by two ...