硼团簇从平面到管状结构转变的光吸收研究
The planar-to-tubular structural transition in boron clusters from optical absorption
摘要：
用含时密度泛函理论在实时空间中计算了B_20系列最低能量异构体的光学响应。发现研究的团簇的吸收光谱之间的显着差异。我们表明，这些差异可以很容易地与整体几何形状的变化。因此，光谱学是表征已知存在于这些硼基系统中的平面到管状结构转变的有效工具。
英文摘要：
The optical response of the lowest energy isomers of the B_20 family is calculated using time-dependent density functional theory within a real-space, real-time scheme. Significant differences are found among the absorption spectra of the clusters studied. We show that these differences can be easily related to changes in the overall geometry. Optical spectroscopy is thus an efficient tool to characterize the planar to tubular structural transition, known to be present in these boron based systems.
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