Optical Absorption in B13 Cluster: A Time-dependent Density Functional Approach

19 Feb 2013 | Publications | Contributor(s): Ravindra L Shinde, Meenakshi Tayade

The linear optical absorption spectra of three isomers of planar boron cluster B13 are calculated using time dependent spin-polarized density functional approach. The geometries of these cluster are optimized at the B3LYP/6-311+G* level of theory. Even though the isomers are almost degenerate, the …

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

07 Sep 2012 | Publications | Contributor(s): Ravindra L Shinde

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 …

Large-scale first principles configuration interaction calculations of optical absorption in boron clusters

07 Mar 2012 | Publications | Contributor(s): Ravindra L Shinde

We have performed systematic large-scale all-electron correlated calculations on boron clusters Bn (n=2–5), to study their linear optical absorption spectra. Several possible isomers of each clus- ter were considered, and their geometries were optimized at the coupled-cluster singles …