Electronic interactions in fullerene spheres.

Electronic Interactions in Fullerene Spheres. Typeset Using Revtex

The electron-phonon and Coulomb interactions inC60, and larger fullerene spheres are analyzed. The coupling between electrons and intramolecular vibrations give corrections ∼ 1 − 10 meV to the electronic energies for C60, and scales as R −4 in larger molecules. The energies associated with electrostatic interactions are of order ∼ 1 − 4 eV, in C60 and scale as R −1. Charged fullerenes show enha...

Computational study of structures and electronic properties of the Catapres on nano structure of fullerene with calculations method

In this report, using computational methods of quantum mechanical the study of structural, electronic and orbitals properties of Catapres on nanostructured fullerenes using software Gaussian 98 is done.  At the     first compounds were optimized, then NBO calculations have been done. The results indicate changes of energy levels HOMO & LUMO, dipole moments, bond distance of N61-C<sub...

Theoretical investigation about the adsorption of the Sarin nerve agent on C20 fullerene and its boron-doped derivative

Sarin is a very toxic organophosphorus chemical warfare agent which has been used in different wars. According to an immediate demand of detection, secure approachs to break down this toxic nerve agent, the study on decomposition of sarin achieve significance. In this work, we have made endeavors of discovering an approach to neutralize this hazardous kind by adsorption of this molecule by C20 ...

Quantum chemistry studies on structures and electronic properties of the Tolazoline drug on nano structure of fullerene

Tolazoline is a non-selective competitive α-adrenergic receptor antagonist. It is a vasodilator that is used to treat spasms of peripheral blood vessels (as in acrocyanosis).Tolazoline is indicated in the treatment of persistent pulmonary hypertension in the newborn (persistent fetal circulation) when systemic arterial oxygenation cannot be maintained by supplemental oxygen and mechanical venti...

Electronic, optical, thermodynamic parameter, NMR analysis on fullerene interacting with glycine by DFT methods