The effect of O impurity particle adsorption on the Cs/Mo (110) surface

Abstract In this work, the O impurity particle adsorption on the Cs/Mo(110) surface, to determine the influence of O on Cs stability on Mo(110) surface and also the work function of Cs/O/Mo(110) surface, has been investigated by performing density functional theory (DFT). There are four independent adsorption sites on Cs/Mo(110) surface for O atom. No matter which adsorption site O was adsorbed, the surface adsorption energy of Cs increased. O atoms attract more charges due to the difference in electronegativity. Although this weakens the interaction between the Cs and Mo atoms, the O atom does connect them like a bridge, resulting in enhanced adsorption of Cs atom. In our model, the surface work function of Cs/Mo(110) is calculated as 1.835 eV. In some cases, the adsorption of O can dramatically reduce the surface work function to 1.633 eV. Conversely, O may also increase it, but this increase is not pronounced. This result suggests that the appropriate addition of O atoms may be beneficial to the development of high-efficiency negative ion sources.