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

R. Shinde; M. Tayade

doi:10.1063/1.4791302

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

R. Shinde, M. Tayade

Research output: Contribution to journal › Article › Academic

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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.

Original language	English
Article number	844
Journal	AIP Conference Proceedings
Volume	1512
Issue number	1
Early online date	6 Feb 2013
DOIs	https://doi.org/10.1063/1.4791302
Publication status	Published - 2013
Externally published	Yes

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10.1063/1.4791302

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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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AB - 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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U2 - 10.1063/1.4791302

DO - 10.1063/1.4791302

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VL - 1512

JO - AIP Conference Proceedings

JF - AIP Conference Proceedings

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

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