| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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Optimal Electron Density Mechanism for Hydrogen on the Surface and at a Vacancy in Tungsten |
| LIU Yue-Lin1**, GAO An-Yuan1, LU Wei1, ZHOU Hong-Bo2, ZHANG Ying2 |
1Department of Physics, Yantai University, Yantai 264005
2Department of Physics, Beihang University, Beijing 100191 |
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| Cite this article: |
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LIU Yue-Lin, GAO An-Yuan, LU Wei et al 2012 Chin. Phys. Lett. 29 077101 |
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Abstract 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.
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Received: 27 December 2011
Published: 29 July 2012
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| PACS: |
71.20.Be
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(Transition metals and alloys)
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67.63.-r
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(Hydrogen and isotopes)
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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61.72.-y
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(Defects and impurities in crystals; microstructure)
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