Single-walled carbon nanotube bundle under hydrostatic pressure studied by the first-principles calculations

Details Single-walled carbon nanotube bundle under hydrostatic pressure studied by the first-principles calculations Single-walled carbon nanotube bundle under hydrostatic pressure studied by the first-principles calculations

2007-07-17

arxiv.org/abs/0707.2501v2

Physical Review B 73, 235403 (2006)

Physics

Condensed Matter

Materials Science

14 pages, 6 figures

Scientific paper

10.1103/PhysRevB.73.235403

The structural, electronic, optical and vibrational properties of the collapsed (10,10) single-walled carbon nanotube bundle under hydrostatic pressure have been studied by the first-principles calculations. Some features are observed in the present study: First, a collapsed structure is found, which is distinct from both of the herringbone and parallel structures obtained previously. Secondly, a pseudo-gap induced by the collapse appears along the symmetry axis \textit{$\Gamma $X}. Thirdly, the relative orientation between the collapsed tubes has an important effect on their electronic, optical and vibrational properties, which provides an efficient experimental method to distinguish unambiguously three different collapsed structures.

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