| CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
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Adsorption and Electronic Structure of Sr and Ag Atoms on Graphite Surfaces: a First-Principles Study |
| LUO Xiao-Feng1, FANG Chao2, LI Xin1, LAI Wen-Sheng1**, SUN Li-Feng2, LIANG Tong-Xiang2 |
1Advanced Material Laboratory, School of Materials Science and Engineering, Tsinghua University, Beijing 100084
2Beijing Key Laboratory of Fine Ceramics, Institute of Nuclear and New Energy Technology, Tsinghua University, Beijing 100084
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| Cite this article: |
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LUO Xiao-Feng, FANG Chao, LI Xin et al 2013 Chin. Phys. Lett. 30 066801 |
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Abstract The adsorption behaviors of radioactive strontium and silver nuclides on the graphite surface in a high-temperature gas-cooled reactor are studied by first-principles theory using generalized gradient approximation (GGA) and local density approximation (LDA) pseudo-potentials. It turns out that Sr prefers to be absorbed at the hollow of the carbon hexagonal cell by 0.54 eV (GGA), while Ag likes to sit right above the carbon atom with an adsorption energy of almost zero (GGA) and 0.45 eV (LDA). Electronic structure analysis reveals that Sr donates its partial electrons of the 4p and 5s states to the graphite substrate, while Ag on graphite is a physical adsorption without any electron transfer.
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Received: 11 December 2012
Published: 31 May 2013
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| PACS: |
68.43.Bc
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(Ab initio calculations of adsorbate structure and reactions)
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68.43.Fg
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(Adsorbate structure (binding sites, geometry))
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73.20.At
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(Surface states, band structure, electron density of states)
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28.41.Ak
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(Theory, design, and computerized simulation)
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