In terms of first-principles investigation of H-tungsten (W) interaction, we reveal a generic optimal electron density mechanism for H on W(110) surface and at a vacancy in W. Both the surface and vacancy internal surface can provide a quantitative optimal electron density of ∼0.10 electron/Å3 for H binding to make H stability. We believe that such a mechanism is also applicable to other surfaces such as W(100) surface because of the (100) surface also providing an optimal electron density for H binding, and further likely actions on other metals.
In terms of first-principles investigation of H-tungsten (W) interaction, we reveal a generic optimal electron density mechanism for H on W(110) surface and at a vacancy in W. Both the surface and vacancy internal surface can provide a quantitative optimal electron density of ∼0.10 electron/Å3 for H binding to make H stability. We believe that such a mechanism is also applicable to other surfaces such as W(100) surface because of the (100) surface also providing an optimal electron density for H binding, and further likely actions on other metals.
(Defects and impurities in crystals; microstructure)
引用本文:
LIU Yue-Lin, GAO An-Yuan, LU Wei, ZHOU Hong-Bo, ZHANG Ying. Optimal Electron Density Mechanism for Hydrogen on the Surface and at a Vacancy in Tungsten[J]. 中国物理快报, 2012, 29(7): 77101-077101.
LIU Yue-Lin, GAO An-Yuan, LU Wei, ZHOU Hong-Bo, ZHANG Ying. Optimal Electron Density Mechanism for Hydrogen on the Surface and at a Vacancy in Tungsten. Chin. Phys. Lett., 2012, 29(7): 77101-077101.
2012, Vol. 29 
