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

IF 2.7 2区物理与天体物理 Q1 NUCLEAR SCIENCE & TECHNOLOGY Nuclear Materials and Energy Pub Date : 2025-03-01 Epub 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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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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Cs原子吸附对LaB6（100）表面功函数的影响

本研究采用第一性原理密度泛函理论，利用cp2k和VASP软件研究Cs原子吸附对LaB6（100）表面功函数的影响。结果表明，Cs原子最稳定的吸附位置在B原子的顶部。将Cs原子的吸附能分解为三部分。变形基底上Cs层的结合能对总吸附能的贡献最大，起主导作用。虽然LaB6被认为是一种潜在的无碳材料，但我们发现，与清洁的LaB6（100）模型相比，Cs原子吸附进一步降低了表面功函数，促进了电子发射。功函数的变化受偶极矩的影响，并与偶极矩的变化呈线性关系。此外，在Cs原子吸附体系中，电荷重排效应（Δp）主导了总偶极矩的变化。这些结果为中性束注入聚变等离子体栅极材料的选择和氢负离子源的制备提供了参考。

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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.