Optical absorption in boron clusters B6 and B6+: a first principles configuration interaction singles approach

Ravindra Shinde; Alok Shukla

doi:10.1140/epjd/e2013-30546-3

2021 Impact factor 1.611

Atomic, Molecular, Optical and Plasma Physics

Topical issue: ISSPIC 16 - 16th International Symposium on Small Particles and Inorganic Clusters. Guest editors: Kristiaan Temst, Margriet J. Van Bael, Ewald Janssens, H.-G. Boyen and Françoise Remacle

Eur. Phys. J. D (2013) 67: 98
https://doi.org/10.1140/epjd/e2013-30546-3

Regular Article

Optical absorption in boron clusters B₆ and B₆⁺: a first principles configuration interaction singles approach^*

Ravindra Shinde^a and Alok Shukla

Department of Physics, Indian Institute of Technology Bombay, 400076 Mumbai, Maharashtra, India

^a e-mail: ravindra.shinde@iitb.ac.in

Received: 31 August 2012
Received in final form: 27 February 2013
Published online: 7 May 2013

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 configuration-interaction singles (CIS) approach. The many-body wavefunctions of various excited states have been analyzed and the nature of optical excitation involved are found to be of collective, plasmonic type. We also benchmark our CIS results against more sophisticated equation-of-motion (EOM) CCSD approach for a few isomers.

ISSPIC 16 - 16th International Symposium on Small Particles and Inorganic Clusters, edited by Kristiaan Temst, Margriet J. Van Bael, Ewald Janssens, H.-G. Boyen and Françoise Remacle.

© EDP Sciences, Società Italiana di Fisica and Springer-Verlag 2013