Effect of Cs atoms adsorption on the work function of the LaB6 (100) surface

IF 2.3 2区物理与天体物理 Q1 NUCLEAR SCIENCE & TECHNOLOGY

Nuclear Materials and Energy Pub Date : 2025-01-07 DOI:10.1016/j.nme.2025.101863

Huaqing Zheng , Xin Zhang , Jun Hu , Yuhong Xu , Guangjiu Lei , Sanqiu Liu , Heng Li , Zilin Cui , Yiqin Zhu , Xiaolong Li , Xiaoqiao Liu , Shaofei Geng , Xiaochang Chen , Haifeng Liu , Xianqu Wang , Hai Liu , Jun Cheng , Changjian Tang

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引用次数: 0

Abstract

This study used first-principles density functional theory with cp2k and VASP software to investigate the effects of Cs atoms adsorption on the work function of the LaB₆ (100) surface. The results indicate that the most stable adsorption site for Cs atoms is at the top of the B atoms. The adsorption energy of Cs atoms was decomposed into three parts. The binding energy of the Cs layer on the deformed substrate has the largest contribution to the total adsorption energy and plays a dominant role. Although LaB₆ is considered a potential Cs-free material, we found that Cs atom adsorption further lowers the surface work function compared to a clean LaB₆ (100) model, facilitating electron emission. The change in work function is influenced by the dipole moment and is linearly related to changes in the dipole moment. Additionally, in systems with Cs atom adsorption, the charge rearrangement effect (Δp) dominates changes in the total dipole moment. These results provide some reference for the selection of fusion plasma gird materials and the production of hydrogen negative ion sources for neutral beam injection.

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来源期刊

Nuclear Materials and Energy Materials Science-Materials Science (miscellaneous)

CiteScore

3.70

自引率

15.40%

发文量

175

审稿时长

20 weeks

期刊介绍： The open-access journal Nuclear Materials and Energy is devoted to the growing field of research for material application in the production of nuclear energy. Nuclear Materials and Energy publishes original research articles of up to 6 pages in length.