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Optical Absorption in B13 Cluster: A Time-dependent Density Functional Approach
19 Feb 2013 | | Contributor(s):: Ravindra L Shinde, Meenakshi Tayade
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,...