Abstract

Sahar Dehghani

DOI : http://dx.doi.org/10.13005/ojc/320224

The electronic structure and magnetic properties of Al2O3, GaN and Fe3O4@ Calix (8) COOH have been studied using ONIOM and DFT methods.  The studies focus on how to improve the adsorption of some nano particles solution aqueous for achieving good magnetic and functionalized potential performances. The results revealed that the Fe3O4@ Calix (8) COOH and some of its derivations exhibited better thermodynamic stability. Furthermore, the particle size and magnetic property of the GaN@ Calix (8) COOH nano particles can be controlled by the aqueous. 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 nano particles@ Calix (8)COOH have been calculated.

super paramagnetic nano particle; QM/MM simulation; Calix (n)

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