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

Abstract

The optical response of the lowest energy isomers of the B_20 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 characterize the planar to tubular structural transition, known to be present in these boron based systems.

References in corpus (5)

• The SIESTA method for ab initio order-N materials simulation
• Efficient index handling of multidimensional periodic boundary conditions
• Assessment of exchange-correlation functionals for the calculation of dynamical properties of small clusters in TDDFT
• Ab initio density functional investigation of B_24 cluster: Rings, Tubes, Planes, and Cages
• Can optical spectroscopy directly elucidate the ground state of C20?

Cited by in corpus (5)

• Identification of fullerene-like CdSe nanoparticles from optical spectroscopy calculations
• Conducting boron sheets formed by the reconstruction of the α-boron (111) surface
• Quantum memory effects on the dynamics of electrons in small gold clusters
• Large-scale first principles configuration interaction calculations of optical absorption in boron clusters
• Simulating Ultrafast Transient Absorption Spectra from First Principles using a Time-Dependent Configuration Interaction Probe