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利用第一性原理研究了覆盖度分别为1.00, 0.50和0.25 ML时CO分子单层膜在Cu(100)表面的吸附系统. 计算表明CO分子对不稳定. 获得了CO分子单层膜在虚拟Cu(100)表面的原子结构, 以及CO分子单层膜在Cu(100)表面吸附系统的原子结构. 当CO分子单层膜在Cu(100)表面的三个吸附位吸附, 覆盖度为1.00 ML时, 顶位和桥位都稳定, 而空心位不稳定; 覆盖度为0.50和0.25 ML时, 三个吸附位都稳定.比较吸附前后CO分子单层膜的原子结构, 可知CO分子和Cu(100)表面的相互作用强于CO分子单层膜之间的相互作用.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)
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[2] Laibinis P E, Hickman J J, Wrighton M S, Whitesides G M 1989 Science 245 845
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[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 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 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 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 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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