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

doi:10.7498/aps.61.087301

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:

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.

References

[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

Cited By

[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

[1]	Luo Qiang, Yang Heng, Guo Ping, Zhao Jian-Fei. Density functional theory calculation of structure and electronic properties in N-methane hydrate. Acta Physica Sinica, 2019, 68(16): 169101. doi: 10.7498/aps.68.20182230
[2]	Cao Qing-Song, Deng Kai-Ming. Theoretical studies of geometric and electronic structures of X@C20F20 (X=He, Ne, Ar, Kr). Acta Physica Sinica, 2016, 65(5): 056102. doi: 10.7498/aps.65.056102
[3]	He Yan-Bin, Jia Jian-Feng, Wu Hai-Shun. First-principles study of stability and electronic structure of N2H4 adsorption on NiFe(111) alloy surface. Acta Physica Sinica, 2015, 64(20): 203101. doi: 10.7498/aps.64.203101
[4]	Zhang Feng-Chun, Li Chun-Fu, Zhang Cong-Lei, Ran Zeng-Ling. Surface absorptions of H2S, HS and S on Fe(111) investigated by density functional theory. Acta Physica Sinica, 2014, 63(12): 127101. doi: 10.7498/aps.63.127101
[5]	Zhang Bei, Bao An, Chen Chu, Zhang Jun. Density-functional theory study of ConCm (n=15, m=1,2) clusters. Acta Physica Sinica, 2012, 61(15): 153601. doi: 10.7498/aps.61.153601
[6]	Cao Qing-Song, Yuan Yong-Bo, Xiao Chuan-Yun, Lu Rui-Feng, Kan Er-Jun, Deng Kai-Ming. Density functional study on the geometric and electronic properties of C80H80. Acta Physica Sinica, 2012, 61(10): 106101. doi: 10.7498/aps.61.106101
[7]	Tang Chun-Mei, Guo Wei, Zhu Wei-Hua, Liu Ming-Yi, Zhang Ai-Mei, Gong Jiang-Feng, Wang Hui. Density functional calculations of geomatric structure, electronic structure, stability, and magnetic properties of transitional atom endohedral unclassical fullerene M@C22(M=Sc,Ti, V, Cr, Mn, Fe, Co and Ni). Acta Physica Sinica, 2012, 61(2): 026101. doi: 10.7498/aps.61.026101
[8]	Zhang Xiu-Rong, Wu Li-Qing, Rao Qian. Theoretical study of electronic structure and optical properties of OsnN0,(n=1 6) clusters. Acta Physica Sinica, 2011, 60(8): 083601. doi: 10.7498/aps.60.083601
[9]	Li Kai, Tang Yong-Jian, Luo Jiang-Shan, Yi Yong, Ding Zhi-Jie. First-principles calculations of electronic structure and magnetism of Ni4NdB. Acta Physica Sinica, 2011, 60(9): 097503. doi: 10.7498/aps.60.097503
[10]	Zhang Jian-Jun, Zhang Hong. A low coverage investigation on Al adsorption on the (111) surface of Pt, Ir and Au. Acta Physica Sinica, 2010, 59(6): 4143-4149. doi: 10.7498/aps.59.4143
[11]	Jin Rong, Chen Xiao-Hong. Structure and properties of ZrnPd clusters by density-functional theory. Acta Physica Sinica, 2010, 59(10): 6955-6962. doi: 10.7498/aps.59.6955
[12]	Tang Hui-Shuai, Zhang Xiu-Rong, Gao Cong-Hua, Wu Li-Qing. The theory study of electronic structures and spectram properties of WnNim(n+m≤7; m=1, 2) clusters. Acta Physica Sinica, 2010, 59(8): 5429-5438. doi: 10.7498/aps.59.5429
[13]	Sun Jian-Min, Zhao Gao-Feng, Wang Xian-Wei, Yang Wen, Liu Yan, Wang Yuan-Xu. Study of structural and electronic properties of Cu-adsorbed (SiO2)n(n=1—8) clusters with the DFT. Acta Physica Sinica, 2010, 59(11): 7830-7837. doi: 10.7498/aps.59.7830
[14]	Gao Hong, Zhu Wei-Hua, Tang Chun-Mei, Geng Fang-Fang, Yao Chang-Da, Xu Yun-Ling, Deng Kai-Ming. Density functional calculation on the geometric structure and electronic properties of the endohedral fullerene N2@C60. Acta Physica Sinica, 2010, 59(3): 1707-1711. doi: 10.7498/aps.59.1707
[15]	Yang Pei-Fang, Hu Juan-Mei, Teng Bo-Tao, Wu Feng-Min, Jiang Shi-Yu. Density functional theory study of rhodium adsorption on single-wall carbon nanotubes. Acta Physica Sinica, 2009, 58(5): 3331-3337. doi: 10.7498/aps.58.3331
[16]	Meng Da-Qiao, Luo Wen-Hua, Li Gan, Chen Hu-Chi. Density functional study of CO2 adsorption on Pu(100) surface. Acta Physica Sinica, 2009, 58(12): 8224-8229. doi: 10.7498/aps.58.8224
[17]	Lin Feng, Zheng Fa-Wei, Ouyang Fang-Ping. A density functional theory study on water adsorption on TiO2-terminated SrTiO3（001） surface. Acta Physica Sinica, 2009, 58(13): 193-S198. doi: 10.7498/aps.58.193
[18]	Chen Liang, Xu Can, Zhang Xiao-Fang. Electronic properties of MgO nanotube clusters studied with density functional theory. Acta Physica Sinica, 2009, 58(3): 1603-1607. doi: 10.7498/aps.58.1603
[19]	Tang Chun-Mei, Zhu Wei-Hua, Deng Kai-Ming. Density functional calculations on the structure, bonding and magnetic properties of the transition metal atom doped endohedral fullerene Ni@C20H20. Acta Physica Sinica, 2009, 58(7): 4567-4572. doi: 10.7498/aps.58.4567
[20]	Zeng Zhen-Hua, Deng Hui-Qiu, Li Wei-Xue, Hu Wang-Yu. Density function theory calculation of oxygen adsorption on Au(111) surface. Acta Physica Sinica, 2006, 55(6): 3157-3164. doi: 10.7498/aps.55.3157

Catalog

Vol. 61, Issue 8 - 2012-04-20

Metrics

Abstract views: 9128
PDF Downloads: 1174
Cited By: 0

姓名
邮箱
手机号码
标题
留言内容
验证码

Search

Article

留言板