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Structural Study of Boron- Nitride Nanotube with Magnetic Resonance (NMR) Parameters calculation via Density Functional Theory

By Asadollah Boshra, Ahmad Seif and Mehran Aghaei

Abstract

Abstract—A model of (4, 4) single-walled boron-nitride nanotube as a representative of armchair boron-nitride nanotubes studied. At first the structure optimization performed and then Nuclear Magnetic Resonance parameters (NMR) by Density Functional Theory (DFT) method at 11 B and 15 N nuclei calculated. Resulted parameters evaluation presents electrostatic environment heterogeneity along the nanotube and especially at the ends but the nuclei in a layer feel the same electrostatic environment. All of calculations carried out using Gaussian 98 Software package. Keywords—Boron-nitride nanotube, Density Functional Theory, Nuclear Magnetic Resonance (NMR)

Year: 2011
OAI identifier: oai:CiteSeerX.psu:10.1.1.193.700
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