Nano particles@Calix arenas via aqueous solution

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. Th...

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Bibliographic Details
Published inOriental journal of chemistry Vol. 32; no. 2; p. 979
Main Author Dehghani, Sahar
Format Journal Article
LanguageEnglish
Published Bhopal Oriental Scientific Publishing Company 01.01.2016
Subjects
Aluminum oxide
Atoms & subatomic particles
Carbon
Chemical vapor deposition
Drug delivery systems
Electrical properties
Electron density
Electronic structure
Ellipticity
Graphite
Iron oxides
Magnetic properties
Magnetic shielding
NMR
Nuclear magnetic resonance
Potential energy
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Summary: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.
ISSN:0970-020X
2231-5039
DOI:10.13005/ojc/320224