Title of article :
Electronic Properties of Hydrogen Adsorption on the Silicon- Substituted C20 Fullerenes: A Density Functional Theory Calculations
Author/Authors :
Nikmaram, F. R Department of Chemistry - Basic Science Faculty - Shahr-e-Rey Branch - Islamic Azad University, Tehran , Najafpour, Jamshid Department of Chemistry - Faculty of science - Science and Research Branch - Islamic Azad University, Tehran
Abstract :
The B3LYP/6-31++G** density functional calculations were used to obtain minimum geometries
and interaction energies between the molecular hydrogen and nanostructures of fullerenes, C20 (cage),
C20 (bowl), C19Si (bowl, penta), C19Si (bowl, hexa). The H2 molecule is set as adsorbed in the
distance of 3Å at vertical position from surface above the pentagonal and hexagonal sites of
nanostructures. By comparing of gap energies, electronic chemical potential, hardness and results of
QTAIM (Quantum Theory of Atom in Molecules) analysis, the Si atom substitution in hexa twofold
position of C20 (bowl) may be suitable for the adsorption of hydrogen molecule.
Keywords :
C20 Fullerenes , Silicon substitution , Hydrogen Adsorption , NBO , QTAIM Analysis
Journal title :
Astroparticle Physics
