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Density functional study on the adsorption of C atoms on Ni (111) surface

Yuan Jian-Mei Hao Wen-Ping Li Shun-Hui Mao Yu-Liang

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Density functional study on the adsorption of C atoms on Ni (111) surface

Yuan Jian-Mei, Hao Wen-Ping, Li Shun-Hui, Mao Yu-Liang
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  • 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.
    • 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.
    [1]

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    [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

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    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

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    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 物理学报 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 物理学报 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 物理学报 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

  • [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 物理学报 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 物理学报 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 物理学报 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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Publishing process
  • Received Date:  27 April 2011
  • Accepted Date:  28 April 2012
  • Published Online:  20 April 2012

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