A DFT study of the nuclear magnetic properties of fullerenes
Journal Title: International Journal of new Chemistry - Year 2015, Vol 2, Issue 2
Abstract
The stable configurations, electronic structure and magnetic properties of B16N16, B8C24, Al and P inserted (BC3)8 was studied by performing density functional theory (DFT) calculations of the NMR parameters. The results indicate that B8C24 has semiconductivity property and be effectively modified by inserting groups due to the introduction of certain impurity states within the band gap of the pristine nanostructure, thereby reducing the band gaps. The band gap B8C24 cage is reduced from 2.18 eV to 1.96 (for Al-inserted) and 1.76 eV (for P-inserted), respectively. The calculation of chemical shielding (CS) tensors shown that the B8C24 inserted with Al and P atoms possess a C3v local symmetry with special chemical shifts patterns. Theoretical analyses by molecular orbital under C3v symmetry explain the impurity energy levels and chemical sheilding tensors.The present results are expected to open a way to change the electronic and magnetic properties of studied nanocages, which is helpful to design or develop novel nanodevices based on these structures.
Authors and Affiliations
Khadijeh Kalateh; Sara Kheirollahpoor
Keywords
Related Articles
- EP ID EP46143
- DOI -
- Views 294
- Downloads 0
The Effect of B12N12 Substitution on the Properties of TEX Energetic Materials in Different Temperature Conditions: A DFT Study
In this study the synthesis of the derivative of boron nitride nano- cages with energetic material (TEX) in different conditions of temperature, density functional theory methods were studied. For this purpose, the mater...
Computational Investigation of the Effect of Changes in Halogenated on Factors in Nano-Carriers of 1-cyclohexyl-1-phenyl-3-pyrrolidin-1-yl-propan-1-ol hydrochloride and C60
In this study, the drug combination of 1-cyclohexyl-1-phenyl-3-pyrrolidin-1-yl-propan-1-ol hydrochloride or Procychelidine was applied on fullerene and its dual halogen derivatives were optimized in the position of carbo...
Computational Computation of the Efferene Structure on the Para phenylene diamine
In this study, the effect of fullerene electron mobility on the composition of paraphenylenediamine and stability was studied. Using quantum chemistry calculations, the first combination of paraffenylenediamine in a sing...
Theoretical study of chemical properties of Fulleromethyldopa and derivatives
In recent years, many studies have been done on structure of fullerene derivatives as medicine nano-carrier compounds. In this work mechanical quantum calculations in theory level of B3lyp/6-31g* and HF/6-31G in the ga...
The Study of Dissolution Boric Acid in Different Temperatures: A DFT study
In this article,the dissolution of Boric acid in different temperature conditions, with density functional theory (DFT) is studied. the Boric acid with chemical formula H3BO3 (sometimes written B(OH)3), and exists in th...