Generalized gradient approximations (GGA's) seek to improve upon the accuracy of the
local-spin-density (LSD) approximation in electronic-structure calculations. Perdew and …

The discovery of fullerenes (also known as buckyballs) has generated tremendous
excitement and opened up a new field of carbon chemistry. As the first book available on this …

Contemporary studies of fullerenes-carbon clusters as C 60, C 70, C 76, C 84 etc., whose
atoms are located on a spherical or ellipsoidal surface are reviewed. Fullerene structures …

Polyhedral molecules are appealing for their eye‐catching architecture and distinctive
chemistry. Perfluorination of such, often greatly strained, compounds is a momentous …

We present pseudopotential local-density calculations of the electronic and structural
properties of solid C 60 (fullerite). The calculated molecular bond lengths, lattice constant …

Covalent sidewall functionalization of SWCNTs using addition chemistry has recently started
to develop.[1] This approach is considered to be a very promising method for nanotube …

The fullerenes, hailed as one of the discoveries of the century, have created whole new
fields of organic/organometallic chemistry and of physics. Together with the related …

Near-edge x-ray-absorption fine-structure spectra of two fullerenes, C 60 and C 70, have
been simulated by means of density-functional theory techniques using ground-state Kohn …

A comprehensive survey of the theoretical foundations and definitions associated with
quantum similarity is given. In this task care has been taken to determine the primary …

We have performed local-orbitals-based first-principles molecular-dynamical relaxations for
seven different configurations of a C 60 dimer. Of these seven, we find the dimer with …