Optical absorption in B13 cluster: A time-dependent density functional approach

Abstract

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 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.

Publication
AIP Conference Proceedings
Ravindra Shinde
Ravindra Shinde
Research Scientist

I am a theoretical and computational condensed matter physicist and quantum chemist. I have around 10 years of research experience, with 6 years in scientific code development. I have authored 16 research articles, 1 book, and peer-reviewed 25 manuscripts.



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