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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).
[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
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[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
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[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]
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[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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