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Volumn 66, Issue 23, 2002, Pages 2354151-23541512

Vibrational properties of single-wall nanotubes and monolayers of hexagonal BN

Author keywords

[No Author keywords available]

Indexed keywords

ARTICLE; DENSITY; ELASTICITY; ELECTRICITY; MODEL; MOLECULAR INTERACTION; NANOTECHNOLOGY; OPTICAL ROTATION; TUBE; VIBRATION;

EID: 0037116119     PISSN: 01631829     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article
Times cited : (132)

References (74)
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    • note
    • i), the Born effective charge tensor takes the form
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    • note
    • In Ref. 24 some evidence was presented that, while for the small and moderate radii the strain energy is clearly smaller in the case of BN compared to C nanotubes, the opposite could be true for larger tubes (r > 30 Å). However, this seems quite unlikely if, as pointed out here, a smaller flexular rigidity of BN can already be deduced from the behavior of the ZA phonon band of the flat sheet. Unfortunately, the parameter δ is quite sensitive to the fit procedure and to numerical uncertainities, and the values for C and BN are close enough so that no definitive conclusion can be given here.
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    • note
    • 2) with a value of 0.284 TPa nm and v being the Poisson ratio.
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    • See EPAPS Document No. E-PRBMDO-66-235415 for the tables containing the numerical values of the vibrational frequencies at Γ, including the Raman- and IR-active modes, for all the tubes studied in this work. The frequencies have been classified according to their symmetries. A direct link to this document may be found in the online article's HTML reference section. The document may also be reached via the EPAPS homepage (http://www.aip.org/pubservs/epaps.html) or from ftp.aip.org in the directory /epaps/. See the EPAPS homepage for more information.
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    • note
    • Similarly to the case of the monolayer, the main changes on the phonon band structure of the single-walled tubes induced by the long-range dipolar interactions are relatively small and restricted to the high-frequency modes: the in-plane optical modes extend over a somewhat larger energy range, and some of the longitudinal modes (with atomic displacements parallel to the tube axis) exhibit a larger dipersion with k. These changes are directly related to the larger overbending of the LO band of the BN monolayer when the electrostatic interactions are included.


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