First Principles Study of Structural and Optical Properties of B$_{12}$ Isomers

21 May 2019 Bhattacharyya Pritam Boustani Ihsan Shukla Alok

In this work we undertake a comprehensive numerical study of the ground state structures and optical absorption spectra of isomers of B$_{12}$ cluster. Geometry optimization was performed at the coupled-cluster-singles-doubles (CCSD) level of theory, employing cc-pVDZ extended basis sets... (read more)

PDF Abstract
No code implementations yet. Submit your code now

Categories


  • ATOMIC AND MOLECULAR CLUSTERS
  • MATERIALS SCIENCE
  • CHEMICAL PHYSICS