Optical Absorption in B13 Cluster: A Time-dependent Density Functional Approach

By Ravindra L Shinde, Meenakshi Tayade

Download (PDF)

Licensed according to this deed.



Published on


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.


Ravindra Shinde: Research Scholar, Indian Institute of Technology Mumbai.

Meenakshi Tayade: Research Scholar, Institute of Chemical Technology Mumbai.

Cite this work

Researchers should cite this work as follows:

  • Ravindra L Shinde; Meenakshi Tayade (2013), "Optical Absorption in B13 Cluster: A Time-dependent Density Functional Approach," http://nanohub.org/resources/16903.

    BibTex | EndNote