Optical Absorption in B$_{13}$ Cluster: A Time-Dependent Density Functional Approach

Ravindra Shinde; Meenakshi Tayade

doi:10.1063/1.4791302

paper

Optical Absorption in B $_{13}$ Cluster: A Time-Dependent Density Functional Approach

arXiv:1210.3152 · doi:10.1063/1.4791302

Abstract

The linear optical absorption spectra of three isomers of planar boron cluster B $_{13}$ 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 calculated spectra are quite different, indicating a strong structure-property relationship. Therefore, these computed spectra can be used in the photo-absorption experiments to distinguish between different isomers of a cluster.

Version2: Latex and hyperref enabled. Minor typos corrected. 4 figures, 2 pages. Accepted manuscript. To appear in AIP Conference Proceedings

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

Abstract

Optical Absorption in B $_{13}$ Cluster: A Time-Dependent Density Functional Approach