Planar-to-tubular structural transition in boron clusters: B20 as the embryo of single-walled boron nanotubes

Planar-to-tubular structural transition in boron clusters: B₂₀ as the embryo of single-walled boron nanotubes

The planar-to-tubular structural transition in boron clusters from optical absorption.

The optical response of the lowest-energy isomers of the B20 family is calculated using time-dependent density-functional theory within a real-space, real-time scheme. Significant differences are found among the absorption spectra of the clusters studied. We show that these differences can be easily related to changes in the overall geometry. Optical spectroscopy is thus an efficient tool to ch...

Relative stability of planar versus double-ring tubular isomers of neutral and anionic boron cluster B20 and B20-.

High-level ab initio molecular-orbital methods have been employed to determine the relative stability among four neutral and anionic B20 isomers, particularly the double-ring tubular isomer versus three low-lying planar isomers. Calculations with the fourth-order Moller-Plessset perturbation theory [MP4(SDQ)] and Dunning's correlation consistent polarized valence triple zeta basis set as well a...

Heteroepitaxial Growth of Single-Walled Carbon Nanotubes from Boron Nitride

The growth of single-walled carbon nanotubes (SWCNTs) with predefined structure is of great importance for both fundamental research and their practical applications. Traditionally, SWCNTs are grown from a metal catalyst with a vapor-liquid-solid mechanism, where the catalyst is in liquid state with fluctuating structures, and it is intrinsically unfavorable for the structure control of SWCNTs....

Vibroelectronic Properties of Functionalized Single- Walled Carbon Nanotubes and Double-walled Boron Nitride Nanotubes