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

Ravindra Shinde; Meenakshi Tayade

doi:10.1063/1.4791302

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arXiv · 1210.3152

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

Ravindra Shinde·Meenakshi Tayade

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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.

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Ravindra Shinde, Meenakshi Tayade. 2012-10-11. Optical Absorption in B$_{13}$ Cluster: A Time-Dependent Density Functional Approach. https://doi.org/10.1063/1.4791302

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