Investigating the stability and work function effects of Ba atoms adsorption on the Mo (110) surface

IF 2.7 2区物理与天体物理 Q1 NUCLEAR SCIENCE & TECHNOLOGY

Nuclear Materials and Energy Pub Date : 2025-09-09 DOI:10.1016/j.nme.2025.101984

Yubo Ma , Wei Li , Jun Hu , Xin Zhang , Yuhong Xu , Guangjiu Lei , Shaofei Geng , Haifeng Liu , Xianqu Wang , Jie Huang , Hai Liu , Jun Cheng , Changjian Tang

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Abstract

This study systematically investigates the effects of the stability and work function of barium (Ba) atoms adsorption on the Mo (110) surface using first-principles density functional (DFT) theory calculations. The results demonstrate that the long-bridge site represents the most stable adsorption configuration for Ba atoms on Mo (110) surface. As the Ba coverage increases, the work function initially decreases sharply and then increases slowly, reaching a minimum value of 2.25 eV at a coverage of 4/16 θ (3.35 × 10¹⁴ cm⁻²), which is markedly lower than the work function of 4.85 eV for the clean Mo (110) surface. This indicates that the adsorption of Ba atoms on the Mo (110) surface substantially reduces the work function. Theoretical analysis reveals a linear correlation between work function variations and dipole moment density changes, with charge redistribution induced by Ba adsorption dominating the total dipole moment modification. These results provide the reference for the research of the Cs-free alternative materials for neutral beam injection systems in fusion research.

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研究Ba原子在Mo（110）表面吸附的稳定性和功函数效应

本研究采用第一性原理密度泛函（DFT）理论计算，系统地研究了钡原子在Mo（110）表面吸附的稳定性和功函数的影响。结果表明，Mo（110）表面上Ba原子最稳定的吸附构型是长桥位。随着Ba覆盖率的增加，功函数先急剧减小后缓慢增大，在4/16 θ （3.35 × 1014 cm−2）覆盖率下达到最小值2.25 eV，明显低于干净Mo（110）表面的功函数4.85 eV。这表明Ba原子在Mo（110）表面的吸附大大降低了功函数。理论分析表明，功函数变化与偶极矩密度变化呈线性相关，吸附Ba引起的电荷重分布主导了总偶极矩变化。这些结果为核聚变研究中中性束注入系统的无cs替代材料的研究提供了参考。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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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.