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The first-principles technique is employed to determine the adsorption system of the CO monolayer on Cu(100) surface under the coverages of 1.00 ML, 0.50 ML and 0.25 ML. The calculation shows that the CO dimer is not stable enough. The atomic structures of CO monolayer on virtual Cu(100) surface and in the adsorption system on Cu(100) surface are proposed. In the CO/Cu(100) adsorption system, under the coverage of 1.00 ML the top and bridge sites are both stable, but the hollow site is not stable enough; under the coverages of 0.50 and 0.25 ML three adsorption sites are all stable. A comparison of the structure of the CO monolayer between before and after adsorption on Cu(100) surfrace shows that the interaction between the CO molecule and Cu(100) is clearly stronger than that between the CO monolayers.
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Keywords:
- CO monolayer /
- self-assembly /
- CASTEP /
- Cu(100)
[1] Miller C J, Majda M 1986 J. Am. Chem. Soc. 108 3118
[2] Laibinis P E, Hickman J J, Wrighton M S, Whitesides G M 1989 Science 245 845
[3] Aizenberg J, Black A J, Whitesides G M 1998 Nature 394 868
[4] Madueno R, Raisanen M T, Silien C, Buck M 2008 Nature 454 618
[5] Hu H L, Zhang K, Wang Z X, Wang X P 2006 Acta Phys. Sin. 55 1430 (in Chinese) [胡海龙, 张琨, 王振兴, 王晓平 2006 物理学报 55 1430]
[6] Zhao X X, Tao X M, Chen W B, Chen X, Shang X F, Tan M Q 2006 Acta Phys. Sin. 55 6001 (in Chinese) [赵新新, 陶向明, 陈文斌, 陈鑫, 尚学府, 谭明秋 2006 物理学报 55 6001]
[7] Andersson S, Pendry J B 1979 Phys. Rev. Lett. 43 363
[8] McConville C F, Woodruff D P, Prince K C, Paolucci G, Chab V, Surman M, Bradshaw A M 1986 Surf. Sci. 166 221
[9] Tracy J C 1972 J. Chem. Phys. 56 2748
[10] Heskett D, Strathy I, Plummer E W, de Paola R A 1985 Phys. Rev. B 32 6222
[11] van Daelen M A, Neurock M, van Santen R A 1998 Surf. Sci. 417 247
[12] Lewis S P, Rappe A M 1999 J. Chem. Phys. 110 4619
[13] Ge Q, King D A 1999 J. Chem. Phys. 111 9461
[14] Ge Q, King D A 2001 J. Chem. Phys. 114 1053
[15] Zhao X X, Mi Y M 2008 Acta Phys. -Chim. Sin. 24 127 (in Chinese) [赵新新, 宓一鸣 2008物理化学学报 24 127]
[16] Wu T Q, Zhu P, Luo H L, Wang X Y 2010 Phys. Lett. A 374 3460
[17] Wu T Q, Zhu P, Wang X Y, Luo H L 2011 Physica B 406 3773
[18] Wu T Q, Zhu P, Jiao Z W, Wang X Y, Luo H L 2012 Appl. Surf. Sci. 263 502
[19] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 78 3865
[20] Charles K 1976 Introduction to Solid State Physics (5th Ed.) (NewYork: John Wiley and Sons) p23
[21] Fehrenbach C M, Bross H 1993 Phys. Rev. B 48 1770
[22] Cai J Q, Tao X M, Chen W B, Zhao X X, Tan M Q 2005 Acta Phys. Sin. 54 5350 (in Chinese) [蔡建秋, 陶向明, 陈文斌, 赵新新, 谭明秋 2005 物理学报 54 5350]
[23] Guo Z H, Yan X H, Xiao Y 2010 Phys. Lett. A 374 1534
[24] Florence A J, Bardin J, Johnston B, Shankland N, Griffin T A N, Shankland K 2009 Z. Kristallogr. Suppl. 30 215
[25] Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys.: Condens. Matter 14 2717
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[1] Miller C J, Majda M 1986 J. Am. Chem. Soc. 108 3118
[2] Laibinis P E, Hickman J J, Wrighton M S, Whitesides G M 1989 Science 245 845
[3] Aizenberg J, Black A J, Whitesides G M 1998 Nature 394 868
[4] Madueno R, Raisanen M T, Silien C, Buck M 2008 Nature 454 618
[5] Hu H L, Zhang K, Wang Z X, Wang X P 2006 Acta Phys. Sin. 55 1430 (in Chinese) [胡海龙, 张琨, 王振兴, 王晓平 2006 物理学报 55 1430]
[6] Zhao X X, Tao X M, Chen W B, Chen X, Shang X F, Tan M Q 2006 Acta Phys. Sin. 55 6001 (in Chinese) [赵新新, 陶向明, 陈文斌, 陈鑫, 尚学府, 谭明秋 2006 物理学报 55 6001]
[7] Andersson S, Pendry J B 1979 Phys. Rev. Lett. 43 363
[8] McConville C F, Woodruff D P, Prince K C, Paolucci G, Chab V, Surman M, Bradshaw A M 1986 Surf. Sci. 166 221
[9] Tracy J C 1972 J. Chem. Phys. 56 2748
[10] Heskett D, Strathy I, Plummer E W, de Paola R A 1985 Phys. Rev. B 32 6222
[11] van Daelen M A, Neurock M, van Santen R A 1998 Surf. Sci. 417 247
[12] Lewis S P, Rappe A M 1999 J. Chem. Phys. 110 4619
[13] Ge Q, King D A 1999 J. Chem. Phys. 111 9461
[14] Ge Q, King D A 2001 J. Chem. Phys. 114 1053
[15] Zhao X X, Mi Y M 2008 Acta Phys. -Chim. Sin. 24 127 (in Chinese) [赵新新, 宓一鸣 2008物理化学学报 24 127]
[16] Wu T Q, Zhu P, Luo H L, Wang X Y 2010 Phys. Lett. A 374 3460
[17] Wu T Q, Zhu P, Wang X Y, Luo H L 2011 Physica B 406 3773
[18] Wu T Q, Zhu P, Jiao Z W, Wang X Y, Luo H L 2012 Appl. Surf. Sci. 263 502
[19] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 78 3865
[20] Charles K 1976 Introduction to Solid State Physics (5th Ed.) (NewYork: John Wiley and Sons) p23
[21] Fehrenbach C M, Bross H 1993 Phys. Rev. B 48 1770
[22] Cai J Q, Tao X M, Chen W B, Zhao X X, Tan M Q 2005 Acta Phys. Sin. 54 5350 (in Chinese) [蔡建秋, 陶向明, 陈文斌, 赵新新, 谭明秋 2005 物理学报 54 5350]
[23] Guo Z H, Yan X H, Xiao Y 2010 Phys. Lett. A 374 1534
[24] Florence A J, Bardin J, Johnston B, Shankland N, Griffin T A N, Shankland K 2009 Z. Kristallogr. Suppl. 30 215
[25] Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys.: Condens. Matter 14 2717
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