Although the interstitial hydrogen atom would seem to be one of the simplest defect centres
in any lattice, its solid state chemistry is in fact unknown in many materials, not least amongst …

Total energy calculations with a local spin density functional have been applied to the Stone-
Wales transformation in fullerene (C60). In the formation of the almost exclusively observed I …

Hydrogen adsorption and absorption on carbon materials play an important role in many
areas such as semiconductor technology, astrophysics, and plasma surface interactions in …

The Stone–Wales (SW) transformation, or carbon-bond rotation, has been fundamental to
understanding fullerene growth and stability, and ab initio calculations show it to be a high …

The scope of this paper is the theoretical study of hydrogen atom interaction with the boron-
doped graphite surface taken as a model for the interactions that occur in controlled …

Publisher Summary This chapter discusses the basis of the two main ab initio methods:
Hartree–Fock and density functional theories. The chapter describes their application to …

57) ABSTRACT A recording and reproducing method for binary coded information and a
suitable recording medium are described, which use endohedrally doped cagelike …

The addition of several photochemically generated aryl and fluoroalkyl radicals to fullerene
C70 was studied by electron spin resonance and the results were compared with those …

Ab initio density functional theory (DFT) calculations were used to investigate the formation
of endohedral complexes between H2 molecules and X-doped C60 fullerenes (X= B, N and …

Interaction of hydrogen atom with (5, 5) single-walled carbon nanotube (SWNT) has been
studied over the collision energy range from 1 to 30 eV using a molecular dynamics …