Optical absorption in boron clusters B$_{6}$ and B$_{6}^{+}$ : A first principles configuration interaction approach
Abstract
The linear optical absorption spectra in neutral boron cluster B and cationic B 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.
Cite
@article{arxiv.1208.6536,
title = {Optical absorption in boron clusters B$_{6}$ and B$_{6}^{+}$ : A first principles configuration interaction approach},
author = {Ravindra Shinde and Alok Shukla},
journal= {arXiv preprint arXiv:1208.6536},
year = {2013}
}
Comments
22 pages, 38 figures. An invited article submitted to European Physical Journal D. This work was presented in the International Symposium on Small Particles and Inorganic Clusters - XVI, held in Leuven, Belgium