A density functional theory based comparative study of hybrid photoemissions from Cl@C60, Br@C60 and I@C60
A density functional theory based comparative study of hybrid photoemissions from Cl@C60, Br@C60 and I@C60
复制标题
DOI：
10.1140/epjd/e2020-10140-6
复制
发表时间：
2020-03
期刊：
影响因子：
--
通讯作者：
D. Shields;R. De;E. Ali;M. Madjet;S. Manson;H. Chakraborty
中科院分区：
文献类型：
--
作者：
D. Shields;R. De;E. Ali;M. Madjet;S. Manson;H. Chakraborty
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C_（60）原子接受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，注意到电子转移后的效果略有减弱。在较低的光子能量下，外混合能级的横截面从由C60等离子体共振驱动的增强获得相同的形状，而较高能量的发射仍然与原子响应的差异不同。这些结果进一步表明，对配置的选择几乎不敏感。内部杂化横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，在电子转移之前和之后的结果显著不同-这一特征对于通过光电子能谱实验确定分子的真实的构型是有用的。图形摘要
AbstractPhotoionization from atom-C60hybrid levels in halogen endufullerene molecules, Cl@C60, Br@C60and I@C60, is calculated using a linear response density functional method. Both the ordinary electron-configuration where the open shell halogen is at the center of C60and the stable configuration after the atom receives an electron from C60to 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 C60plasmon 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.Graphical abstract