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

TL;DR

This study uses a time-dependent density functional approach to calculate optical absorption spectra of B13 cluster isomers, revealing distinct spectra that can help differentiate isomers experimentally.

Contribution

It applies a time-dependent spin-polarized DFT method to B13 isomers, providing a way to distinguish structures via their optical spectra.

Findings

Different isomers show distinct absorption spectra

Spectra differences can aid experimental isomer identification

Calculated spectra are useful for photo-absorption experiments

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.