Photoabsorption of atoms inside C60.
Photoabsorption of atoms inside C60.
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DOI：
10.1103/physreva.47.1181
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发表时间：
1993-02
期刊：
影响因子：
--
通讯作者：
M. J. Puska;R. M. Nieminen
中科院分区：
文献类型：
--
作者：
M. J. Puska;R. M. Nieminen
使用限制笼的胶状模型计算了${\mathrm{C}}_{60}$分子以及${\mathrm{C}}_{60}$分子内Xe和Ba原子的光吸收光谱。通过含时密度泛函理论得到了外电场作用下的动态电子响应。${\mathrm{C}}_{60}$的光吸收截面显示出与类等离子体激元激发相对应的强集体共振。自由原子的共振4d光电发射被碳笼所抑制，产生微弱的振荡光谱。
The photoabsorption spectrum of the ${\mathrm{C}}_{60}$ molecule and those of Xe and Ba atoms inside the ${\mathrm{C}}_{60}$ molecule are calculated using a jelliumlike model for the confining cage. The dynamic electronic response to an external electric field is obtained through time-dependent density-functional theory. The photoabsorption cross section for ${\mathrm{C}}_{60}$ shows strong collective resonances corresponding to plasmonlike excitations. The resonant 4d photoemission of the free atom is suppressed by the carbon cage, resulting in a weakly oscillating spectrum.