Computational studies of effects of tubular lengths on the NMR properties of pristine and carbon decorated boron phosphide nanotubes |
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| Authors: | Mahmoud Mirzaei Masoumeh Meskinfam |
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| Institution: | aDepartment of Nanotechnology, Pharmaceutical Sciences Branch, Islamic Azad University, Tehran, Iran;bDepartment of Chemistry, Lahijan Branch, Islamic Azad University, Lahijan, Iran |
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| Abstract: | Density functional theory (DFT) calculations were performed to investigate the effects of tubular lengths on the nuclear magnetic resonance (NMR) properties of boron phosphide (BP) nanotubes. To this aim, the properties of pristine and carbon decorated (C-decorated) models of representative zigzag and armchair BP nanotubes were investigated. The results indicated that the atoms at the edges of nanotubes do not detect any significant changes. The NMR properties of boron atoms only detect slight changes but those of phosphorous atoms are more notable. |
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| Keywords: | Density functional theory Boron phosphide Nanotube Nuclear magnetic resonance |
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