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

TL;DR

This study uses first-principles calculations to analyze the structural, electronic, optical, and vibrational properties of collapsed (10,10) single-walled carbon nanotube bundles under hydrostatic pressure, revealing new collapsed structures and their effects.

Contribution

It introduces a new collapsed structure distinct from known forms and highlights the impact of tube orientation on properties, aiding experimental identification.

Findings

Discovery of a new collapsed structure different from previous models.

Identification of a pseudo-gap along the b3X axis due to collapse.

Orientation-dependent variations in electronic, optical, and vibrational properties.

Abstract

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.