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

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

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...

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Bibliographic Details
Main Authors: 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
Format: Article
Language:English
Published: Elsevier 2025-03-01
Series:Nuclear Materials and Energy
Subjects:
DFT
Work Function
Adsorption
Dipole Moment
Online Access:http://www.sciencedirect.com/science/article/pii/S2352179125000031
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