A Density Functional Theory Study of Boron Nitride Nano-Ribbons
author
Abstract:
The electronic and structural properties of pristine and carbon doped (C-doped) boron nitride nano-ribbons(BNNRs) have been studied employing density functional theory (DFT) calculations. Total energies, gapenergies, dipole moments, and quadrupole coupling constants (qcc) have been calculated in the optimizedstructures of the investigated BNNRs. The results indicated that the stability and gap energy of the BNNR weredecreased whereas the polarizabilty was increased because in the C-doped structure. The calculated qcc valuesindicated that the electronic properties of the nitrogen atoms were influenced because of the C-doping more thanthe boron atoms.
similar resources
a density functional theory study of boron nitride nano-ribbons
the electronic and structural properties of pristine and carbon doped (c-doped) boron nitride nano-ribbons(bnnrs) have been studied employing density functional theory (dft) calculations. total energies, gapenergies, dipole moments, and quadrupole coupling constants (qcc) have been calculated in the optimizedstructures of the investigated bnnrs. the results indicated that the stability and gap ...
full textA Density Functional Theory Study of Boron Nitride Nano - Ribbons
The electronic and structural properties of pristine and carbon doped (C-doped) boron nitride nano-ribbons (BNNRs) have been studied employing density functional theory (DFT) calculations. Total energies, gap energies, dipole moments, and quadrupole coupling constants (qcc) have been calculated in the optimized structures of the investigated BNNRs. The results indicated that the stability and g...
full textTHERMODYNAMIC STUDY OF LEVODOPA DRUG ADSORPTION ON ZIGZAG BORON NITRIDE NANOTUBES BY DENSITY FUNCTIONAL THEORY (DFT) METHOD
Background & Aims: The overall goal of utilizing nanotubes in drug delivery is to treat a disease effectively with minimum side effects and control the drug release rate. With common methods of taking the medication, such as orally and intravenously, the drug is distributed throughout the body, and the whole body is affected by the drug, and adverse side effects occur. With the development of n...
full textStudy of 5-Picrylamino-1,2,3,4-tetrazole(PAT) with nanostructures of fullerene and boron nitride nano-cages in different conditions of temperature, using density functional theory
High Energy Materials is a term that is used for explosives, propellants and pyrotechnics. Explosives are used for military applications. 5-Picrylamino-1,2,3,4-tetrazole(PAT) is an explosive substance. In this study the reactions of the 5-Picrylamino-1,2,3,4-tetrazole(PAT) with nanostructures of fullerene and boron nitride nano-cages in different conditions of temperature, with density function...
full textStudy of 5-Picrylamino-1,2,3,4-tetrazole(PAT) with nanostructures of fullerene and boron nitride nano-cages in different conditions of temperature, using density functional theory
High Energy Materials is a term that is used for explosives, propellants and pyrotechnics. Explosives are used for military applications. 5-Picrylamino-1,2,3,4-tetrazole(PAT) is an explosive substance. In this study the reactions of the 5-Picrylamino-1,2,3,4-tetrazole(PAT) with nanostructures of fullerene and boron nitride nano-cages in different conditions of temperature, with density function...
full textCalculation of Thermodynamic Parameters of [2.4.6] Three Nitro Toluene (TNT) with Nanostructures of Fullerene and Boron Nitride Nano-cages over Different Temperatures, Using Density Functional Theory
In this study explosive substance [2.4.6] three Nitro Toluene (TNT) was attached with nanostructures of fullerene (C24) and boron nitride nano-cages (B12N12). After that using B3LYP (Becke, three-parameter, Lee-Yang-Parr), a method from density functional theory (DFT), thermodynamic parameters of TNT with foregoing nanostructures, in different conditions of temperature, were computed. To this a...
full textMy Resources
Journal title
volume 7 issue 3
pages 19- 22
publication date 2010-11-01
By following a journal you will be notified via email when a new issue of this journal is published.
Hosted on Doprax cloud platform doprax.com
copyright © 2015-2023