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.
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.
(Surface states, band structure, electron density of states)
引用本文:
WEI Hong-Yuan;XIONG Xiao-Ling;SONG Hong-Tao;LUO Shun-Zhong. A Density Functional Study of Atomic Carbon Adsorption on δ-Pu(111) Surface[J]. 中国物理快报, 2010, 27(9): 97102-097102.
WEI Hong-Yuan, XIONG Xiao-Ling, SONG Hong-Tao, LUO Shun-Zhong. A Density Functional Study of Atomic Carbon Adsorption on δ-Pu(111) Surface. Chin. Phys. Lett., 2010, 27(9): 97102-097102.
[1] Van E J et al 1993 Phys. Rev. B 48 16280 [2] Boring A M et al 2000 Science 26 90 [3] He G M, 2004 Chin. Phys. Lett. 21 2245 [4] Tang Ch M et al 2009 Chin. Phys. Lett. 26 076801 [5] Eriksson O and Cox L E 1992 Phys. Rev. B 46 13576 [6] Ray A K and Boettger J C 2002 J. Eur. Phys. B 27 429 [7] Huda M N, and Ray A K 2004 Eur. Phys. J. B 40 337 [8] Huda M N and Ray A K 2004 Phys. B 352 5 [9] Li G et al 2005 Acta Phys. Chim. Sin. 21 686 (in Chinese) [10] Wang X L et al 1998 J. Nucl. Mater. 257 287 [11] Fu Y B et al 2009 Engineering Science 12 59 (in Chinese) [12] Luo W H et al 2008 Acta Phys. Sin. 57 160 (in Chinese) [13] Xiong X L et al 2009 J. Mol. Sci. 25 50 (in Chinese) [14] Delley B 1990 J. Chem. Phys. 92 508 [15] Delley B 1998 Int. J. Quantum Chem. 69 423 [16] Perdew J P and Wang Y 1992 Phys. Rev. B 45 13244 [17] Delley B 2000 J. Chem. Phys. 113 7756 [18] Perdew J P et al 1996 Phys. Rev. Lett. 77 3865 [19] Hammer B et al 1999 Phys. Rev. B 59 7413 [20] Hehre W J, Radom L et al 1986 Abinitio Molecular Orbital Theory (New York: Wiley) p 112 [21] Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188 [22] Wei H Y et al 2008 J. Atom. Mol. Phys. 25 63 (in Chinese) [23] Yun J N et al 2008 Chin. Phys. Lett. 25 3364 [24] Li W X et al 2002 Phys. Rev. B 65 075407 [25] Zeng Zh H et al 2006 Acta. Phys. Sin. 55 3157 (in Chinese)
2010, Vol. 27 
