Optical absorption in boron clusters B6 and B6+ : A first principles configuration interaction approach
Licensed according to this deed.
Category
Published on
Abstract
The linear optical absorption spectra in neutral boron cluster B6 and cationic B6+ 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.
Sponsored by
CSIR, India
Cite this work
Researchers should cite this work as follows:
-
Ravindra L Shinde (2012), "Optical absorption in boron clusters B6 and B6+ : A first principles configuration interaction approach," https://nanohub.org/resources/15160.