| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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A Density Functional Study of Atomic Carbon Adsorption on δ-Pu(111) Surface |
WEI Hong-Yuan, XIONG Xiao-Ling, SONG Hong-Tao, LUO Shun-Zhong |
| Institute of Nuclear Physics and Chemistry, Chinese Academy of Engineering Physics, Mianyang 621900 |
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WEI Hong-Yuan, XIONG Xiao-Ling, SONG Hong-Tao et al 2010 Chin. Phys. Lett. 27 097102 |
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Abstract Adsorption of atomic carbon on δ-Pu(111) surface is investigated systematically using density functional theory with RPBE functional. The adsorption energies, adsorption structures, Mulliken population, work functions, layer and projected density of states are calculated in wide ranges of coverage, which have never been studied before as far as we know. It is found that the hcp-hollow sites is the energetically favorable site for all the coverage range considered. The repulsive interaction is identified, and the adsorption energy decreases with the coverage, while work function increases linearly with the coverage. It is found that the C-Pu interaction is very strong due to the hybridization between the C 2p states and the Pu 5f, Pu 6p,Pu 6d states of topmost layer Plutonium atoms.
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| Keywords:
71.15.Mb
71.20.-b
73.20.At
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Received: 14 January 2010
Published: 25 August 2010
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| PACS: |
71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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71.20.-b
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(Electron density of states and band structure of crystalline solids)
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73.20.At
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(Surface states, band structure, electron density of states)
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