Ionic thermal effects on photo-electron emission within time-dependent density-functional theory

被引：2
作者：
Gao, Cong-Zhang [1 ]
Phuong Mai Dinh [1 ]
Reinhard, Paul-Gerhard [2 ]
Suraud, Eric [1 ]
机构：
[1] Univ Toulouse 3, CNRS, Phys Theor Lab, F-31062 Toulouse, France
[2] Univ Erlangen Nurnberg, Inst Theoret Phys, Staudtstr 7, D-91058 Erlangen, Germany
来源：
EUROPEAN PHYSICAL JOURNAL D | 2016年 / 70卷 / 02期
关键词：
SIMPLE METAL-CLUSTERS; PHOTOELECTRON-SPECTROSCOPY; TEMPERATURE-DEPENDENCE; ANGULAR-DISTRIBUTIONS; DYNAMICS; SPECTRA; PHYSICS; ANIONS;
D O I：
10.1140/epjd/e2016-60624-9
中图分类号：
O43 [光学];
学科分类号：
070207 ; 0803 ;
摘要：
We study the impact of thermal fluctuations of cluster/molecule shape on photo-electron spectra (PES) and photo-electron angular distributions (PAD) using a detailed time-dependent simulation of the emission dynamics and thermal ionic motion. Basis of the description is time-dependent density-functional theory (TDDFT) coupled to molecular dynamics for ionic motion. Test cases are small Na clusters and the C-3 molecule. For Na clusters, we find that PES signals are rather robust for one-photon processes while large smearing of the pattern are observed at lower frequencies in multi-photon processes. This effect can be related to the typical spectral response of the metal clusters. PAD are generally much more robust than PES. The C-3 molecule produces a greater variety of thermal response. This happens because this molecule has eigenmodes with much different softness.
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收藏
页数：9
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