Abstract

Zeynab Abbasi, Majid Monajjemi, Karim Zare and Masoumeh Sayadian

DOI : http://dx.doi.org/10.13005/ojc/330117

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 @ -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.

Fe3O4; Nano-Particles; electron density; (12; 12) SWCNTs; Cyclodextrin (α)

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