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1. 西安电子科技大学物理系
2. 北京真空电子器件研究所 西安 710071
3. 北京 100016
Published:1993
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[1]陈陆君,王宁,罗恩泽.分离电荷在碱金属过渡金属吸附中的影响——Jellium球/Slab模型[J].电子学报,1993(03):26-30.
L. J. Chen, E. Z. Luo. Effect of Discrete Charge Distribution of Adsorbed Atoms in Overlayer-Substrate System——Jellium Sphere/Slab Model[J]. Acta Electronica Sinica, 1993, (3): 26-30.
在计算中发现
Jellium/slab模型中Jellium减小了吸附原子对价电子的吸引能力
使得φ—θ曲线在极小处大大低于实验值
特别是Cs/Ir系统。本文提出了Jellium球/slab模型
以模拟实际分离电荷对电子的吸引作用
检验结果表明
分离电荷对功函数将给出大约0.4eV到0.8eV的贡献
这使得Cs/W及Cs/Ir吸附系统的计算φ—θ曲线和结果与实验趋于一致
但更重要的是使我们认识到了分离电荷影响的重要性。
It was discovered in calculation that jellium/slab model reduces the power of adsorbed atoms to attract the valence electrons. As a result
the computed minimum in work function-coverage curve by jellium/slab model is too low compared with the experiment
especially for Cs on Ir (001) system. In this paper
a jellium sphere/slab model is proposed. A star expanssion of charge density in jellium sphere-vacuum region is given. Finally
the examination on this model is carried out. The calculation shows that the effect of discrete charge distribution of adsorbed atoms gives a contribution about 0.4 eV and 0.8 eV to the work function for Cs on W(001) and Cs on Ir (001) system at the minimum respectively
which makes the computed values more closer to experimental ones.
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