基于密度泛函理论的Cl@ C60，Br@ C60和I@ C60杂化光电发射的比较研究
A density functional theory based comparative study of hybrid photoemissions from Cl@C60, Br@C60 and I@C60
摘要：
用线性响应密度泛函方法计算了卤素富勒烯分子Cl@C60、Br@C60和I@C60中原子-C60杂化能级的光电离.考虑了开壳层卤素位于C_（60）中心的普通电子构型和原子从C_（60）接收一个电子形成闭壳层阴离子后的稳定构型。类似的基态杂化被发现为所有三个系统，而在一般情况下，一个轻微的减弱的效果后，注意到电子转移。在较低的光子能量，截面的外部混合水平达到相同的形状从增强驱动的C60等离子体共振，而较高的能量的排放仍然区别于原子响应的差异。这些结果进一步表明，对配置的选择几乎不敏感。内部杂化物截面通常表现出相似的整体结构，尽管分子之间的细节不同。然而，对于这些状态的结果显着不同之前和之后的电子转移-一个功能，可以是有用的实验确定的真实配置的分子通过光电子能谱学。
英文摘要：
Photoionization from atom-C60 hybrid levels in halogen endufullerene molecules, Cl@C60, Br@C60 and I@C60, are calculated using a linear response density functional method. Both the ordinary electron-configuration where the open shell halogen is at the center of C60 and the stable configuration after the atom receives an electron from C60 to form a closed shell anion are considered. Similar ground state hybridization is found for all three systems while, in general, a slight weakening of the effect is noticed after the electron transfer. At lower photon energies, cross sections of the outer hybrid levels attain identical shapes from enhancements driven by the C60 plasmon resonances, while the higher energy emissions remain distinguishable from the differences in atomic responses. These results further show near insensitivity to the choice of a configuration. The inner hybrid cross sections in general exhibit similar overall structures, although differ in details between molecules. However, for these states the results significantly differ before and after the electron transfer -- a feature that can be useful to experimentally determine the real configuration of the molecules via photoelectron spectroscopy.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
