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利用分子动力学模拟统计了几种不同温度下三种不同二聚物(Cu2, Ag2和Pd2)在铜衬底(100), (111)表面上的扩散和解离行为, 探讨同质和异质二聚物在Cu表面上扩散和解离的特点; 采用分子动力学中的静态计算方法计算了这三种二聚物在扩散和解离过程中的能量势垒, 并与动力学模拟、二聚物与衬底的结合能等结果进行了比较, 探讨二聚物扩散和解离过程与扩散势垒、结合能、表面性质和温度等的关系. 原子间相互作用采用半经验EAM势. 结果表明: 同质和异质二聚物在各个不同表面上的扩散势垒、解离势垒有一定的规律, 并和二聚物与衬底的结合性质有关; 二聚物是否易解离与衬底表面的结构以及二聚物与衬底的结合性质关系密切; 二聚物解离前协同扩散的快慢与二聚物和衬底的结合性质以及二聚物在表面的扩散和解离势垒密切相关.In this paper, we use molecular dynamics simulation to analyze the diffusion and dissociation barriers of homogeneous (Cu2) and heterogeneous dimer (Ag2, Pd2) on the surface of Cu(100), (111) surface. We explore the diffusion and dissociation process and characteristics of those dimers on Cu surface and compare their diffusion and dissociation barriers of dimer, the binding energies of the dimer and substrate, substrate surface textures, temperatures, etc. The semiempirical EAM potential is used in the simulation.
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Keywords:
- dimer /
- molecular dynamics simulation /
- diffusion barrier /
- dissociation barrier
[1] Wang E G 2003 Prog. Phys. 1 1 (in Chinese) [王恩哥 2003 物理学进展 1 1]
[2] Zhang Z Y, Lagally M G 1997 Science 276 377
[3] Yang H L, Sun Q, Zhang Z Y, Jia Y 2007 Phys. Rev. B 76 115417
[4] Zhu W G, de Mongeot F B, Valbusa U, Wang E G, Zhang Z Y 2004 Phys. Rev. Lett. 92 106102
[5] Xiang S, Zhuang J, Liu L 1998 Acta Phys. Sin. 47 678 (in Chinese) [向嵩, 庄军, 刘磊 1998 47 678]
[6] Zhuang J, Liu L 1997 Acta Phys. Sin. 46 2418 (in Chinese) [庄军, 刘磊 1997 46 2418]
[7] Ferrón J, Miranda R, de Miguel J J 2009 Phys. Rev. B 79 245407
[8] Linderoth T R, Horch S, Lægsgaard E, Stensgaard I, Besenbacher F 1997 Phys. Rev. Lett. 78 4978
[9] Karimi M, Tomkowski T, Vidali G, Biham O 1995 Phys. Rev. B 52 5364
[10] Boisvert G, Lewis L J 1997 Phys. Rev. B 56 7643
[11] Yang J Y, Hu W Y, Tang J F, Xu M C 2008 J. Phys. Chem. C 112 2074
[12] Chang C M, Wei C M, Chen S P 2000 Phys. Rev. Lett. 85 1044
[13] Li Y G, Rarker T J, DePristo A E 1994 Phys. Rev. B 50 14742
[14] Graham W R, Ehrlich G 1973 Phys. Rev. Lett. 31 1407
[15] Panagiotides N, Papanicolaou N I 2010 Int. J. Quantum Chem. 110 202
[16] Jiang J X, Zhang P, Xie Y Q, Ning X J, Zhuang M, Li Y F, Zhuang J 2008 App. Surf. Sci. 254 5822
[17] Liu Q W, Sun Z H, Ning X J, Li Y F,Liu L, Zhuang J 2004 Surf. Sci. 554 25
[18] Kyuno K, Ehrlich G 2000 Phys. Rev. Lett. 84 2658
[19] Zhang Q Y, Ma T C, Pan Z Y, Tang J Y 2000 Acta Phys. Sin. 49 297 (in Chinese) [张庆瑜, 马腾才, 潘正瑛, 汤家镛 2000 49 297]
[20] Jensen P 1999 Rev. Mod. Phys. 71 1695
[21] Bockstedte M, Liu S J, Pankratov O, Woo C H 2002 Comput. Mater. Sci. 23 85
[22] Stumpf R, Scheffler M 1996 Phys. Rev. B 53 4958
[23] Markov I 1994 Phys. Rev. B 50 11271
[24] Li J Y, Li R W, Liu S J 2005 Journal of Beijing Normal University (Natural Science) 41 2418 (in Chinese) [李佳阳, 李融武, 刘绍军 2005 北京师范大学学报(自然科学版) 41 484]
[25] Cai J, Ye Y Y 1996 Phys. Rev. B 54 8398
[26] Zhuang J, Liu L 2000 Science in China A 30 740 (in Chinese) [庄军, 刘磊 2000 中国科学(A辑) 30 740]
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[1] Wang E G 2003 Prog. Phys. 1 1 (in Chinese) [王恩哥 2003 物理学进展 1 1]
[2] Zhang Z Y, Lagally M G 1997 Science 276 377
[3] Yang H L, Sun Q, Zhang Z Y, Jia Y 2007 Phys. Rev. B 76 115417
[4] Zhu W G, de Mongeot F B, Valbusa U, Wang E G, Zhang Z Y 2004 Phys. Rev. Lett. 92 106102
[5] Xiang S, Zhuang J, Liu L 1998 Acta Phys. Sin. 47 678 (in Chinese) [向嵩, 庄军, 刘磊 1998 47 678]
[6] Zhuang J, Liu L 1997 Acta Phys. Sin. 46 2418 (in Chinese) [庄军, 刘磊 1997 46 2418]
[7] Ferrón J, Miranda R, de Miguel J J 2009 Phys. Rev. B 79 245407
[8] Linderoth T R, Horch S, Lægsgaard E, Stensgaard I, Besenbacher F 1997 Phys. Rev. Lett. 78 4978
[9] Karimi M, Tomkowski T, Vidali G, Biham O 1995 Phys. Rev. B 52 5364
[10] Boisvert G, Lewis L J 1997 Phys. Rev. B 56 7643
[11] Yang J Y, Hu W Y, Tang J F, Xu M C 2008 J. Phys. Chem. C 112 2074
[12] Chang C M, Wei C M, Chen S P 2000 Phys. Rev. Lett. 85 1044
[13] Li Y G, Rarker T J, DePristo A E 1994 Phys. Rev. B 50 14742
[14] Graham W R, Ehrlich G 1973 Phys. Rev. Lett. 31 1407
[15] Panagiotides N, Papanicolaou N I 2010 Int. J. Quantum Chem. 110 202
[16] Jiang J X, Zhang P, Xie Y Q, Ning X J, Zhuang M, Li Y F, Zhuang J 2008 App. Surf. Sci. 254 5822
[17] Liu Q W, Sun Z H, Ning X J, Li Y F,Liu L, Zhuang J 2004 Surf. Sci. 554 25
[18] Kyuno K, Ehrlich G 2000 Phys. Rev. Lett. 84 2658
[19] Zhang Q Y, Ma T C, Pan Z Y, Tang J Y 2000 Acta Phys. Sin. 49 297 (in Chinese) [张庆瑜, 马腾才, 潘正瑛, 汤家镛 2000 49 297]
[20] Jensen P 1999 Rev. Mod. Phys. 71 1695
[21] Bockstedte M, Liu S J, Pankratov O, Woo C H 2002 Comput. Mater. Sci. 23 85
[22] Stumpf R, Scheffler M 1996 Phys. Rev. B 53 4958
[23] Markov I 1994 Phys. Rev. B 50 11271
[24] Li J Y, Li R W, Liu S J 2005 Journal of Beijing Normal University (Natural Science) 41 2418 (in Chinese) [李佳阳, 李融武, 刘绍军 2005 北京师范大学学报(自然科学版) 41 484]
[25] Cai J, Ye Y Y 1996 Phys. Rev. B 54 8398
[26] Zhuang J, Liu L 2000 Science in China A 30 740 (in Chinese) [庄军, 刘磊 2000 中国科学(A辑) 30 740]
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