Phonon softening in metallic nanotubes by a Peierls-like mechanism.
The radial dependency of the vibrational frequencies of single-wall carbon nanotubes in the G band (1500-1600 cm(-1)) is studied by density functional theory. In metallic nanotubes, a mode with A1 symmetry is found to be significantly softer than the corresponding mode in insulating tubes or graphite. The mechanism that leads to the mode softening is explored. It is reminiscent of the driving force inducing Peierls distortions. At ambient temperature, the energy gained by opening the gap is, however, not sufficient for a static lattice distortion. Instead the corresponding vibrational frequency is lowered.
Dubay
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Institut für Materialphysik, Universität Wien and Center for Computational Material Science, Sensengasse 8, A-1090 Wien, Austria.
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Kuzmany
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