Ni(111)表面C原子吸附的密度泛函研究

袁健美; 郝文平; 李顺辉; 毛宇亮

doi:10.7498/aps.61.087301

摘要

基于密度泛函理论的第一性原理计算,对过渡金属Ni晶体与Ni (111)表面的结构和电子性质进行了研究, 并探讨了单个C原子在过渡金属Ni (111)表面的吸附以及两个C原子在Ni(111)表面的共吸附. 能带和态密度计算表明, Ni晶体及Ni (111)表面在费米面处均存在显著的电子自旋极化. 通过比较Ni (111)表面各位点的吸附能,发现单个C原子在该表面最稳定的吸附位置为第二层Ni原子上方所在的六角密排洞位, 吸附的第二个C原子与它形成碳二聚物时最稳定吸附位为第三层Ni原子上方所在的面心立方洞位. 电荷分析表明,共吸附时从每个C原子上各有1.566e电荷转移至相邻的Ni原子, 与单个C原子吸附时C与Ni原子间的电荷转移量(1.68e)相当. 计算发现两个C原子共吸附时在六角密排洞位和面心立方洞位的磁矩分别为0.059B和 0.060B,其值略大于单个C原子吸附时所具有的磁矩(0.017B).

关键词:

Abstract

With the density functional first-principles calculations, we investigate the structures and electronic properties of transition metal nickel and its (111) surface. The adsorption behavior of single C atom on Ni (111) surface and its co-adsorption with the another C atom on Ni (111) surface are studied. The calculations on band structure and density of states show that significant spin polarization exists at the Fermi level of both nickel and its (111) surface. By comparing the adsorption energy, we find that the hollow site of hexagonal close-packed on the second layer of Ni atoms is the most stable position for the first C atom adsorption, and the hollow site of face-centered cubic on the third layer of Ni atoms is the most stable site for the co-adsorption of second C atom. Charge analysis shows that 1.566e charge transfers from each C atom to the adjacent Ni atom, which is similar to the 1.68e charge transfer in the first C atom adsorption case. The calculations on magnetism show that the magnetic moments of the two C atoms in co-adsorption are 0.059B and 0.060B, respectively, which are larger than the magnetic moment 0.017B of single C atom in Ni (111) surface.

Keywords:

作者及机构信息

1.
湘潭大学数学与计算科学学院, 湘潭 411105;

2.
湘潭大学材料与光电物理学院, 湘潭 411105

基金项目: 国家自然科学基金(批准号: 11004166, 11101346)、湖南省教育厅科学研究基金(批准号: 11B126, 10A117)和信息光子学与光通信国家重点实验室基金资助的课题.

Authors and contacts

1.
Faculty of Mathematics and Computational Science, Xiangtan University, Xiangtan 411105, China;

2.
Faculty of Material, Photoelectronic and Physics, Xiangtan University, Xiangtan 411105, China

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 11004166, 11101346), the Scientific Research Foundation of the Education Bureau of Hunan Province, China (Grant Nos. 11B126, 10A117), and the Foundation of State Key Laboratory of Information Photonics and Optical Communications, China.

参考文献

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施引文献

[1]	Dong Y F, Feng Y P, Wang S J, Huan A C H 2005 Phys. Rev. B 72 045327
[2]	Hofmann S, Csányi G, Ferrari A C, Payne M C, Robertson J 2005 Phys. Rev. Lett. 95 36101
[3]	Hata K, Futaba D N, Mizuno K, Namai T, Yumura M, Iijima S 2004 Science 306 1362
[4]	Helveg S, López-Cartes C, Sehested J, Hansen P L, Clausen B S, Rostrup-Nielsen J R, Abild-Pedersen F, N{orskov J K 2004 Nature 427 426
[5]	Gavillet J, Loiseau A, Journet C, Willaime F, Ducastelle F, Charlier J C 2001 Phys. Rev. Lett. 87 275504
[6]	Amara H, Bichara C, Ducastelle F 2006 Phys. Rev. B 73 113404
[7]	Raty J Y, Gygi F, Galli G 2005 Phys. Rev. Lett. 95 096103
[8]	Yuan J M, Huang Y Q 2009 J. Mol. Struct. Theochem. 915 63
[9]	Yuan J M, Huang Y Q 2010 J. Mol. Struct. Theochem. 942 88
[10]	Yu Q K, Lian J, Siriponglert S, Li H, Chen Y P, Pei S S 2008 Appl. Phys. Lett. 93 113103
[11]	Li X, Zhu Y, Cai W, Borysiak M, Han B, Chen D, Piner R D, Colombo L, Ruoff R S 2009 Nano Lett. 9 4359
[12]	Varykhalov A, Sanchez-Barriga J, Shikin A M, Biswas C, Vescovo E, Rybkin A, Marchenko D, Rader O 2008 Phys. Rev. Lett. 101 157601
[13]	Usachov D, Dobrotvorskii A M, Varykhalov A, Rader O, Gudat W, Shikin A M, Adamchuk V K 2008 Phys. Rev. B 78 085403
[14]	He P L, Mao Y L, Sun L Z, Zhong J X 2010 J. Comput. Theor. Nanosci. 7 2063
[15]	Xu G G, Wu Q Y, Zhang J M, Chen Z G, Huang Z G 2009 Acta Phys. Sin. 58 1924 (in Chinese) [许桂贵, 吴青云, 张健敏, 陈志高, 黄志高 2009 58 1924]
[16]	Liu Y L, Kong F J, Yang B W, Jiang G 2007 Acta Phys. Sin. 56 5413 (in Chinese) [刘以良, 孔凡杰, 杨缤维, 蒋刚 2007 56 5413]
[17]	Dong C Q, An L, Yang Y P 2010 Renew. Energy Resour. 28 66 (in Chinese) [董长青, 安璐, 杨勇平 2010 可再生能源 28 66]
[18]	Sawada K, Ishii F, Saito M 2010 Phys. Rev. B 82 245426
[19]	Kresse G, Hafner J 1994 Phys. Rev. B 49 14251
[20]	Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[21]	Vanin M, Mortensen J J, Kelkkanen A K, Garcia-Lastra J M, Thygesen K S, Jacobsen K W 2010 Phys. Rev. B 81 081408
[22]	Fuentes-Cabrera M, Baskes M I, Melechko A V, Simpson M L 2008 Phys. Rev. B 77 035405
[23]	Perdew J 1996 Phys. Rev. Lett. 77 3865
[24]	Methfessel M, Paxton A T 1989 Phys. Rev. B 40 3616
[25]	Hodges L, Ehrenreich H, Lang N D 1966 Phys. Rev. 152 505
[26]	Mao Y L, Yuan J M, Zhong J X 2008 J. Phys.: Condens. Matter 20 115209
[27]	Zhao X X, Tao X M, Chen W B, Chen X, Shang X F, Tan M Q 2006 Acta Phys. Sin. 55 3629 (in Chinese) [赵新新, 陶向明, 陈文彬, 陈鑫, 尚学府, 谭明秋 2006 55 3629]
[28]	Yang S, Garrison K, Bartynski R A 1991 Phys. Rev. B 43 2025
[29]	Tersoff J, Falicov L M 1982 Phys. Rev. B 26 6186
[30]	Klinke II D J, Wilke S, Broadbelt L J 1998 J. Catal. 178 540
[31]	Burghgraef H, Jansen A P J, van Santen R A 1995 Surf. Sci. 324 345
[32]	Zhang Q M, Wells J C, Gong X G, Zhang Z Y 2004 Phys. Rev. B 69 205413
[33]	Amara H, Bichara C, Ducastelle F 2006 Phys. Rev. B 73 113404
[34]	Shin Y H, Hong S 2008 Appl. Phys. Lett. 92 043103

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