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Fe3O4 is used in the water gas shift reaction as a catalyst in the “Haber process”. In this work, the physical and chemical properties of Fe3O4 @ α-Cyclodextrin @ (12, 12) SWCNTs has been investigated. Our calculations have been done in point of chemical phenomenon and electronic properties. The Magnetic behavior, Electron densities and electrical properties such as NMR Shielding, potential energies densities, energy density, ellipticity for electron densities, ELF, LOL, index of eta and finally ECP for Fe3O4 @ -Cyclodextrin@ (12, 12) SWCNTs have been calculated and simulated in our system. Our Calculation indicate that the Fe3O4 @ -Cyclodextrin@ (12, 12) SWCNTs are suitable surfaces for Fe3O4 such silica surfaces.

Physical Chemistry Properties of Fe3O4 @ Cyclodextrin@ (12, 12) Swcnts as a Catalyst