Optical Absorption in B$_{13}$ Cluster: A Time-Dependent Density Functional Approach
Atomic and Molecular Clusters
2013-02-12 v2
Abstract
The linear optical absorption spectra of three isomers of planar boron cluster B 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.
Cite
@article{arxiv.1210.3152,
title = {Optical Absorption in B$_{13}$ Cluster: A Time-Dependent Density Functional Approach},
author = {Ravindra Shinde and Meenakshi Tayade},
journal= {arXiv preprint arXiv:1210.3152},
year = {2013}
}
Comments
Version2: Latex and hyperref enabled. Minor typos corrected. 4 figures, 2 pages. Accepted manuscript. To appear in AIP Conference Proceedings