Theoretical calculation of cesium deposition and co-deposition with electronegative elements on the plasma grid in negative ion sources

• Published in: Nuclear materials and energy 2023-03, Vol.34, p.101334, Article 101334
• Main Authors: Li, Heng, Zhang, Xin, Xu, Yuhong, Lei, Guangjiu, Tsumori, Katsuyoshi, Isobe, Mitsutaka, Shimizu, Akihiro, Cui, Zilin, Zhu, Yiqin, Hu, Jun, Ni, Yuxiang, Geng, Shaofei, Liu, Haifeng, Wang, Xianqu, Huang, Jie, Liu, Hai, Cheng, Jun, Tang, Changjian, team, CFQS
• Format: Article
• Language: English
• Subjects: Cs covered surface; NBI; Negative ion source; Work function
• ISSN: 2352-1791; 2352-1791
• DOI: 10.1016/j.nme.2022.101334

•The electron properties of cesium deposition and co-deposition with impurity atoms are calculated by DFT.•The surface dipole moment densities have been calculated.•The electronegative impurity atoms induce a larger dipole moment and further decrease the work function. We studied the work function of cesium deposition and co-deposition with the electronegative element on the plasma grid (PG) using the first-principles calculations. The impurity particles may exist in the background plasma and vacuum chamber wall, and the work function of the PG will be affected. The results indicate that the minimum work functions of pure cesium deposition on Mo (110), W (110), and Mo (112) are reached at a partial monolayer. They are 1.66 eV (σ = 0.56 θ), 1.69 eV (σ = 0.75 θ), and 1.75 eV (σ = 0.88 θ), respectively. An appropriate co-deposition model consisting of cesium with electronegative elements can further decrease the work function. The coverage of cesium and electronegative elements are both 0.34 θ in all the co-deposition models. The F-Cs co-deposition model where the Cs atom and F atom are aligned along the surface normal obtains the lowest work function. They are 1.31 eV for F-Cs on Mo (110), and 1.23 eV for F-Cs on W (110), respectively. The change in work function is linearly related to the change in dipole moment density with a slope of −167.03 VÅ. For pure cesium deposition, two factors control the change in dipole-moment density, one is the electron transfer between adsorbates and the substrate, and another one is the restructuring of surface atoms. There are two additional factors for the co-deposition model. One is the intrinsic dipole moment of the double layer, the other is the angle between the intrinsic dipole moment and the surface. The latter two factors play important roles in increasing the total dipole moment.