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Paper Information

Journal:   JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY   fall 2017 , Volume 14 , Number 3; Page(s) 251 To 258.

Computational study of energetic, stability, and nuclear magnetic resonance of BN nanotube as a nanosensor

Author(s):  Pournamdari Elham*
* Department of Science, Islamshahr Azad University, Islamshahr, Iran
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.
Keyword(s): Boron-nitrid nanotube,Ab initio,DFT,Nuclear magnetic resonance,Thermodynamic properties
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