1208.6536 (Ravindra Shinde et al.)

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

Ravindra Shinde, Alok Shukla

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.

View original: http://arxiv.org/abs/1208.6536