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Phonon Dispersions in h-Boron Nitride Sheet and Radial Breathing Modes in Boron Nitride Nanotubes

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We calculate the phonons in h-boron nitride (h-BN) sheet by constructing a dynamical matrix using the force constants derived from the well known second generation reactive empirical bond order (REBO) potential by Brenner and co-workers. Our results are comparable to inelastic X-ray scattering as well as first principle calculations. For h-BN the frequencies are little lower than the corresponding ones for graphene as expected. At Γ point the optical modes (degenerate) lie near 1450 cm–1 for h-BN. The frequency regimes are easily distinguishable. The low frequency (ω → 0) modes are derived from acoustic branches of the sheet. The radial modes can be identified with ω → 600 cm–1. High frequency regime is above 1200 cm–1 (i.e., ZO mode) and consists of TO and LO modes. The present work aims to explore agreement between theory and experiment. A better knowledge of the phonon dispersion of h-BN sheet is highly desirable to model and understand the properties of boron nitride nanotubes (BNNTs). The development and production of BNNTs for possible applications need reliable and quick analytical characterization. Our results may serve as an accurate tool for the spectroscopic determination of tube radii and chirality's.
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Keywords: FORCE CONSTANTS AND DYNAMICAL MATRIX; H-BN SHEET BORON NITRIDE NANOTUBES; PHONON DISPERSIONS; RADIAL BREATHING MODES; SPECIFIC HEAT CAPACITY

Document Type: Short Communication

Publication date: July 1, 2014

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  • Nanoscience and Nanotechnology Letters (NNL) is a multidisciplinary peer-reviewed journal consolidating nanoscale research activities in all disciplines of science, engineering and medicine into a single and unique reference source. NNL provides the means for scientists, engineers, medical experts and technocrats to publish original short research articles as communications/letters of important new scientific and technological findings, encompassing the fundamental and applied research in all disciplines of the physical sciences, engineering and medicine.
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