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

摘要

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