Optical absorption in boron clusters B$_{6}$ and B$_{6}^{+}$ : A first principles configuration interaction approach

TL;DR

This paper investigates the optical absorption spectra of boron clusters B6 and B6+ using first-principles methods, revealing collective plasmonic excitations through advanced electronic structure calculations.

Contribution

It applies a combined CCSD and SCI approach to analyze the optical properties and excitation nature of boron clusters, providing detailed insights into their electronic excitations.

Findings

Optical spectra computed for B6 and B6+ clusters.

Excitations are of collective, plasmonic type.

Geometries optimized at CCSD level.

Abstract

The linear optical absorption spectra in neutral boron cluster B$_{6}$ and cationic B$_{6}^{+}$ are calculated using a first principles correlated electron approach. The geometries of several low-lying isomers of these clusters were optimized at the coupled-cluster singles doubles (CCSD) level of theory. With these optimized ground-state geometries, excited states of different isomers were computed using the singles configuration-interaction (SCI) approach. The many body wavefunctions of various excited states have been analysed and the nature of optical excitation involved are found to be of collective, plasmonic type.