Computational study of energetic, stability, and nuclear magnetic resonance of BN nanotube as a nanosensor
محورهای موضوعی : Journal of Physical & Theoretical Chemistry
1 - Department of science, Islamshahr Branch, Islamic Azad University, Islamshahr, Iran
کلید واژه: Boron-nitrid nanotube, thermodynamic properties, DFT, Nuclear magnetic resonance, Ab initio,
چکیده مقاله :
Now a day study on boron nitrid nanotubes are in considerable attetion due to their unique properties in different field of science. In this letter, after final optimization, thermodynamic properties analysis, stabilities, electronic structure and nuclear magnetic resonance parameters including σ isotropic and σ anisotropic tensors and asymmetric parameters of 15N and 11B nuclei are calculated. NMR spectrum of armchair boron nitrid nanotube (4, 4) with tube length of 5 nm consisting of equal numbers of 16 atoms of boron, 16 atoms of nitrogen and 16 atoms of hydrogen atoms by use of GIAO method are computed by using Hartee-Fock and different levels of density functional theory methods including B3LYP, B1LYP, LSDA, B3PW91 and BVP86 with 6-31g(d) basis set by employing Gaussian 03 package of program. Our study has revealed that this nanosemiconductor can act as a sensor in for different application, trace and also as the base of functionalizing in drug deliveries system.
