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

R. Shinde, M. Tayade

Research output: Contribution to journalArticleAcademic

2 Citations (Scopus)


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.
Original languageEnglish
Article number844
JournalAIP Conference Proceedings
Issue number1
Early online date6 Feb 2013
Publication statusPublished - 2013
Externally publishedYes


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