Density functional study of manganese atom adsorption on hydrogen-terminated armchair boron nitride nanoribbons
نویسندگان
چکیده
منابع مشابه
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 ...
متن کاملTHERMODYNAMIC 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...
متن کاملAdsorption of transition-metal atoms on boron nitride nanotube: a density-functional study.
Adsorption of transition atoms on a (8,0) zigzag single-walled boron nitride (BN) nanotube has been investigated using density-functional theory methods. Main focuses have been placed on configurations corresponding to the located minima of the adsorbates, the corresponding binding energies, and the modified electronic properties of the BN nanotubes due to the adsorbates. We have systemically s...
متن کاملa 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 ...
متن کاملAdsorption Properties of Hydrogen on H-Capped (5, 5) Boron Nitride Nanotube (BNNT) Through Density Functional Theory
The density functional theory (DFT) has been used to simultaneously investigate physic/chemisorption properties of hydrogen on the (5, 5) boron nitride nanotube (BNNT). Geometry optimizations were carried out at B3LYP/6-31G* level of theory using Gaussian 98 suites of program. Physisorption of H outside 2 the BNNT with a vertical orientation to the tube axis above a nitrogen atom is the most st...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Physica B: Condensed Matter
سال: 2014
ISSN: 0921-4526
DOI: 10.1016/j.physb.2014.04.043