A Study Of Fe3o4@ Zigzag, @Armchair And @Chiral Swcnts And Alpha & Cyclodextrins

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@ alpha &-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.