The vibration properties of the (n,0) boron nitride nanotubes from ab initio quantum chemical simulations

Abstract : The vibration spectrum of single-walled zigzag boron nitride (BN) nanotubes is simulated with an ab initio periodic quantum chemical method. The trend towards the hexagonal monolayer (h-BN) in the limit of large tube radius R is explored for a variety of properties related to the vibrational spectrum: vibration frequencies, infrared intensities, oscillator strengths, and vibration contributions to the polarizability tensor. The (n,0) family is investigated in the range from n = 6 (24 atoms in the unit cell and tube radius R = 2.5 Å) to n = 60 (240 atoms in the cell and R = 24.0 Å). Simulations are performed using the CRYSTAL program which fully exploits the rich symmetry of this class of one-dimensional periodic systems: 4n symmetry operators for the general (n,0) tube. Three sets of infrared active phonon bands are found in the spectrum. The first one lies in the 0-600 cm-1 range and goes regularly to zero when R increases; the connection between these normal modes and the elastic and piezoelectric constants of h-BN is discussed. The second (600-800 cm-1) and third (1300-1600 cm-1) sets tend regularly, but with quite different speed, to the optical modes of the h-BN layer. The vibrational contribution of these modes to the two components (parallel and perpendicular) of the polarizability tensor is also discussed. © 2013 American Institute of Physics.
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Journal of Chemical Physics, 2013, 138 (5), 〈10.1063/1.4788831〉
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Contributeur : Sylvie Blanc <>
Soumis le : mercredi 4 octobre 2017 - 19:06:23
Dernière modification le : jeudi 11 janvier 2018 - 06:28:13

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A. Erba, M. Ferrabone, J. Baima, R. Orlando, Michel Rérat, et al.. The vibration properties of the (n,0) boron nitride nanotubes from ab initio quantum chemical simulations. Journal of Chemical Physics, 2013, 138 (5), 〈10.1063/1.4788831〉. 〈hal-01610560〉

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