【摘 要】
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We apply the B3LYP,PBE1PBE and B3PW91 methods of density functional theory and time-dependent density functional theory within the local density approximation t
【机 构】
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Institute of Atomic and Molecular Physics,School of Physical Science and Technology
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We apply the B3LYP,PBE1PBE and B3PW91 methods of density functional theory and time-dependent density functional theory within the local density approximation to the description of structures and photoabsorption spectra of B10 and B10.Several other properties,such as relative energies,average binding energies,average B-B bond lengths,have been also investi-gated.It is found that the ground state of B10 is quasi-planar structure with C2h symmetry,while the lowest energy state of B10 anion is quasi-planar structure with C1 symmetry.The average B-B bond lengths of the anion are very close to that of the corresponding neutral clusters.Substantial dif-ferences of photoabsorption spectra are observed between different isomers which can be used for comparison against future experimental investigations.And the spectra for the anionic clusters display a red shift with respect to the spectra of their corresponding neutral clusters.
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