AB-INITIO STUDY OF ELECTRONIC AND MAGNETIC PROPERTIES OF ZNO NANOCRYSTALS CAPPED WITH ORGANIC MOLECULES

• DOI: 10.37572/EdArt_3006213613

• Palavras-chave: ZnO nanocrystals, DFT, nanostructures surface

• Keywords: ZnO nanocrystals, DFT, nanostructures surface

• Abstract:

  Unexpected ferromagnetic ordering in nonmagnetic metal oxide nanostructures, such as ZnO nanoparticles, has been attributed to several controversial origins. The experimental determination of the ZnO nanoparticle properties is difficult by the diminutive and the possible conformational, and chemical complexity of the systems. Systematic reliable theoretical studies using first principles density functional theory calculations have been applied to study the structural, electronic, energetic and magnetic properties of ZnO nanocrystals both pristine and bonded to thiol, amine and TOPO organic ligands. Our results show that the capping of ZnO nanocrystals by different organic molecules induces electronic and structural transformations that directly affect their magnetic behavior. It is shown that structural distortions resulting from the interactions between the organic molecules and the surface layers is one of the main factors to reducing the total magnetic moment of the capped ZnO nanoparticles.

• Número de páginas: 20