Computational studies of effects of tubular lengths on the NMR properties of pristine and carbon decorated boron phosphide nanotubes

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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► Effects of tubular lengths on the NMR properties of BP nanotubes are investigated.
► NMR Properties of pristine and C-decorated BP nanotubes are investigated.
► Pristine and C-Decorated BP nanotubes are computationally investigated.