摘要
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 investigated. 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 differences 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.
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 investigated. 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 differences 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.
基金
Supported by the National Natural Science Foundation of China and China Academy of Engineering Physics(No.10676025)
