Abstract

Somayeh Khosravi

DOI : http://dx.doi.org/10.13005/ojc/320421

Fe₃O₄ is used as a catalyst in the Haber process and in the water gas shift reaction.  In this work we have investigated the physical and chemical properties of Fe₃O₄@ Zigzag, @Armchair and @Chiral SWCNTs compare to Fe₃O₄@ -Cyclodextrin in view point of chemical reaction and sensitizes. The electrical properties such as NMR Shielding, electron densities, energy densities , potential energy densities, ELF, LOL, ellipticity of electron density , eta index and ECP  for Fe₃O₄@ -Cyclodextrin shell and Fe₃O₄@ Zigzag, @Armchair and @Chiral SWCNTs have been calculated for the simulations. Our Calculation indicate that the Fe₃O₄ @ (7, 7) and Fe₃O₄ @ (10,5) and Fe₃O₄ @ (9, 0)  have physical and chemical properties close to Fe₃O₄@ -Cyclodextrin and as well as the Fe₃O₄ @ (8,8) and Fe₃O₄ @ (11,6) and Fe₃O₄ @ (10, 0) are close to Fe₃O₄@ -Cyclodextrin.

Fe3O4; Nano-Particles; electron density; SWCNTs; Cyclodextrin (α,γ)

[ View HTML Full Text]