Since the discovery of fullerenes (Cn), one of the main classes of carbon compounds, the unusual structures and properties of these molecules and by the many potential applications and physicochemical properties have been discovered and were introduced. Up to now, various empty carbon fullerenes with a different magic number “n,” such as C20, C60, C70, C80, C180, C240 and so on, have been obtai...

A unified formalism and its implementation is presented for Foster-Boys, fourth moment, Pipek-Mezey, and Edmiston-Ruedenberg type localization schemes of molecular orbitals through unitary optimization of the localizing transform matrix using a recently proposed algorithm [ Abrudan ; et al. Signal Processing 2009 , 89 , 1704 ]. A conjugate gradient algorithm is used with an efficient line searc...

A direct correlation between π- and spherical aromaticity of the aromatic structures was established by showing that they shared a characteristic shielding cone, resulting from a specific orientation of the applied field. Herein, we revealed the presence of a related long-range shielding cone in spherical aromatic species that was demonstrated through C20, C32, C50, and C60 Hirsh aromatic fulle...

Fullerenes are molecules created solely of carbon and have a highly unusual attributes. The smallest structure in the fullerene family is conformation C20, which consists of pentagonal rings only, resulting in its instability. The C60 is the first fullerene containing 12 pentagonal and 20 hexagonal rings in which pentagons do not share an edge. It results in good stability of the carbon cage. T...

Golden fullerenes have recently been identified by photoelectron spectra by Bulusu et al. [S. Bulusu, X. Li, L.-S. Wang, X. C. Zeng, PNAS 2006, 103, 8326-8330]. These unique triangulations of a sphere are related to fullerene duals having exactly 12 vertices of degree five, and the icosahedral hollow gold cages previously postulated are related to the Goldberg-Coxeter transforms of C20 starting...

The substitution reaction of pure, silicon doped and germanium doped fullerenes and tetryl were evaluated computationally at two configurations, in this study. For this purpose, all of the studied structures were optimized geometrically and then IR and NBO calculations were performed on them in the temperature range of 300-400 K at 10˚ intervals. The obtained negative values of Gibbs free energ...

published in Aduance ACS Abstracts, February 15, 1994. 0095-233819411634-0421$04.50/0 Fueled by the intense activity in fullerene chemistry and intrinsically interesting geometrical and topological features of fullerenes, several studies have focused on the fascinating mathematical properties of fullerenes. These studies included graph theoretical computations of the characteristic polynomials,...

Ab initio total energy calculations reported recently (M.I. Heggie, C.D. Latham, R. Jones and P.R. Briddon, Phys. Rev. B, 50 (1994) 5937) revealed that the tetrahedrally bonded icosahedral C100 molecule spontaneously decomposed into two concentric fullerenes (C20 and C80). This C100 molecule belongs to a series of structures that may be viewed as the diamond analogues of fullerenes (L. Zeger an...