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

By Ravindra L Shinde1, Meenakshi Tayade2

1. Indian Institute of Technology Bombay 2. Institute of Chemical Technology Mumbai

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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.

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

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

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Researchers should cite this work as follows:

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

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