论文标题

子壳差分间的杂交和连贯性等离子衰减$ na_ {20} @c_ {240} $

Hybridization and coherence in subshell differential intercluster plasmonic decay in $Na_{20}@C_{240}$

论文作者

Shaik, Rasheed, Varma, Hari R., Madjet, Mohamed El-Amine, Zheng, Fulu, Chakraborty, Himadri S.

论文摘要

我们研究$ na_ {20} @c_ {240} $ endofullerene的基础状态结构和光电化动力学的方面。该结构显示出嵌套簇和富勒烯笼之间的电子耦合的影响。它们包括(i)整体潜力的变化,因此,(ii)电子从簇转移到富勒烯形成离子单元,以及(iii)从免费$ Na_ {20} $占用的杂物中杂交,占用了实验性的超级ATOM ATOM分子(Samo)$ C_ = 240} $ conse j $ consem of实验性的超级ATOM ATOM ATOM ATOM SUPER-ATOM ATOM ATOM ATOM(SAMO)type-feccess。这些修饰会影响内氟烯的光离子动力学。对于$ na_ {20} $ - 类型级别的高能电离,从$ c_ {240} $提供的其他电离力量中记录了横截面的总体总体增强。更值得注意的是,光激发的等离子体,巨型等离子体和较高的能量等离子体,通过$ na_ {20} $ ionization Continuum通过共振群库仑型(ICD)过程在零件中衰减。这些导致单个$ Na_ {20} $ - 类型级别的电离导致巨大的增强,从而导致群集的总电离产量增强。基于杂交,这种增强结合了ICD和SAMO诱导的螺旋螺旋 - 末期幅度的连贯混合,其中ICD贡献是主导的。

We study the ground state structure and aspects of photoionization dynamics of the $Na_{20}@C_{240}$ endofullerene. The structure shows effects from the electronic coupling between the nested cluster and the fullerene cage. They include the (i) alterations of the overall potential, and thus, the force field, (ii) electron transfer from the cluster to the fullerene forming ionic units, and (iii) hybridization from the admixture of free $Na_{20}$ occupied levels with experimentally known super-atom molecular orbital (SAMO) type empty levels of $C_{240}$ accessible in the jellium-DFT model. These modifications influence the photoionization dynamics of the endofullerene. For the high energy ionization of $Na_{20}$-type levels, a significant overall enhancement of the cross section is noted from additional ionizing force that $C_{240}$ offers. More remarkably, the photoexcited plasmons, both the giant plasmon and the higher energy plasmon, in decay in parts through $Na_{20}$ ionization continuum via the resonant intercluster Coulombic decay (ICD) process. These lead to dramatic enhancements in the ionization of individual $Na_{20}$-type levels resulting enhancements in the cluster's total ionization yield. Based on hybridization, this enhancement incorporates a coherent mixing of the ICD and SAMO-induced Auger-decay amplitude, in which the ICD contribution is dominant.

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