Al吸附在Pt, Ir和Au的(111)面的低覆盖度研究

张建军; 张红

doi:10.7498/aps.59.4143

摘要

应用密度泛函理论，系统研究了Al原子在Pt(111)，Ir(111)和Au(111)表面的桥位、顶位、三重面心立方(fcc)洞位和六角密排(hcp)洞位这四个典型位置的吸附情况. 主要计算了三吸附体系的几何结构、平均结合能和差分电荷密度，并系统讨论了相关原子的密立根电荷布居数和投影态密度.研究发现，对于Pt(111)和Ir(111)表面，Al原子在hcp洞位最稳定，但是对于Au(111)表面，Al原子在fcc洞位最稳定.

关键词:

Abstract

Aluminium adsorptions on Pt(111),Ir(111) and Au(111) surface are studied systematically by using the density function theory. Four highly symmetric sites, namely face-centered cubic(fcc)-hollow,hexagonal close-packed(hcp)-hollow, top and bridge sites, are adopted. We calculate atomic geometry， average binding energy and differences in electron density among the three systems. The Mulliken charge population analyses and the projected densities of states of the three systems are also discussed. It is found that the hcp-hollow site is the energetically favorable site for Pt(111)and Ir(111) surfaces, but the energetically favorable site is the fcc-hollow site for Au(111) surface.

Keywords:

作者及机构信息

张建军,
张红

1.
四川大学物理科学与技术学院,成都 610065

基金项目: 国家自然科学基金（批准号：10976019）和催化基础国家重点实验室基金（批准号：N-08-06）资助的课题.

Authors and contacts

1.
四川大学物理科学与技术学院,成都 610065

参考文献

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[3]	［3］ Lee K N, Worrell W L 1989 Oxid. Met. 32 357
[4]	［4］ Lee K N, Worrell W L 1994 Oxid. Met. 41 37
[5]	［5］ Hosoda H, Miyazaki S, Hanada S 2000 Intermetallics 8 1081
[6]	［6］ Li Z P, Liu B H, Arai K, Asaba K, Suda S 2004 J. Power Sour. 126 28
[7]	［7］ Liu B H, Li Z P, Arai K, Suda S 2005 Electrochim. Acta 50 3719
[8]	［8］ Choudhry N A, Raman R K, Sampath S, Shukla A K 2005 J. Power Sour. 143 1
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[10]	］ Gall N R, Rut’kov E V, Tontegode A Y 2006 Phys. Solid State 48 369
[11]	］ Watanabe H, Kato K, Uda T, Fujita k, Ichikawa M, Kawamura T, Terakura K 1998 Phys. Rev. Lett. 88 345
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[13]	］ Ding X, Li Z, Xu J J, Yu X Y, Zhang G Y 2002 Acta Phys. Sin. 51 1307 (in Chinese) ［丁欣、李卓、许京军、禹宣伊、张光寅 2002 物理学报 51 1307］
[14]	］ Fan S H, Fan Z X, He H B, Shao J D, Zhao Y A 2006 Acta Phys. Sin. 55 758 (in Chinese) ［范树海、范正修、贺洪波、邵建达、赵元安 2006 物理学报 55 758］
[15]	］ Yang C, Li Y R, Yan Q L, Liu Y H 2005 Acta Phys. Sin. 54 2364 (in Chinese) ［杨春、李言荣、颜其礼、刘永华 2005 物理学报 54 2364］
[16]	］ Shu Y, Xu K W, Zhang J M 2006 Acta Phys. Sin. 55 4103 (in Chinese) ［舒瑜、徐可为、张建民 2006 物理学报 55 4103］
[17]	］ Ni J G, Liu N, Yang G L, Zang X 2008 Acta Phys. Sin. 57 4434 (in Chinese) ［倪建刚、刘诺、杨果来、张曦 2008 物理学报 57 4434］
[18]	］ Hohenberg P, Kohn W 1964 Phys. Rev. 136 864
[19]	］ Kohn W, Sham L J 1965 Phys. Rev. 140 1133
[20]	］ Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Singh D J, Fiolhais C 1992 Phys. Rev. B 46 6671
[21]	］ Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[22]	］ Horn K, Scheffler M 2000 Handbook of Surface Science (Amsterdam: North-Holland) p286
[23]	］ Liu M, Wang S Q, Ye H Q 2003 J. Phys.: Condens. Matter 15 8103
[24]	］ Zhang H, Soon A, Delley B, Stampfl C 2008 Appl. Surf. Sci.254 7655
[25]	］ Szabo A, Ostlund N S 1989 Modem Quantum Chemistry (New York: McGraw-Hill) p135

施引文献

[1]	［1］ Rodriguez J A, Goodman D W 1991 Surf. Sci. Rep. 14 1
[2]	［2］ Lehnert G, Meinhardt H W 1972 Electrodepos. Surf. Treat. 189 71
[3]	［3］ Lee K N, Worrell W L 1989 Oxid. Met. 32 357
[4]	［4］ Lee K N, Worrell W L 1994 Oxid. Met. 41 37
[5]	［5］ Hosoda H, Miyazaki S, Hanada S 2000 Intermetallics 8 1081
[6]	［6］ Li Z P, Liu B H, Arai K, Asaba K, Suda S 2004 J. Power Sour. 126 28
[7]	［7］ Liu B H, Li Z P, Arai K, Suda S 2005 Electrochim. Acta 50 3719
[8]	［8］ Choudhry N A, Raman R K, Sampath S, Shukla A K 2005 J. Power Sour. 143 1
[9]	［9］ Atwan M H, MacDonald C L B, Northwood D O, Gyenge E L 2006 J. Power Sour. 158 36
[10]	］ Gall N R, Rut’kov E V, Tontegode A Y 2006 Phys. Solid State 48 369
[11]	］ Watanabe H, Kato K, Uda T, Fujita k, Ichikawa M, Kawamura T, Terakura K 1998 Phys. Rev. Lett. 88 345
[12]	］ Fan S H, Fan Z X, He H B, Shao J D, Zhao Y A 2005 Acta Phys. Sin. 54 5774 (in Chinese) ［范树海、范正修、贺洪波、邵建达、赵元安 2005 物理学报 54 5774］
[13]	］ Ding X, Li Z, Xu J J, Yu X Y, Zhang G Y 2002 Acta Phys. Sin. 51 1307 (in Chinese) ［丁欣、李卓、许京军、禹宣伊、张光寅 2002 物理学报 51 1307］
[14]	］ Fan S H, Fan Z X, He H B, Shao J D, Zhao Y A 2006 Acta Phys. Sin. 55 758 (in Chinese) ［范树海、范正修、贺洪波、邵建达、赵元安 2006 物理学报 55 758］
[15]	］ Yang C, Li Y R, Yan Q L, Liu Y H 2005 Acta Phys. Sin. 54 2364 (in Chinese) ［杨春、李言荣、颜其礼、刘永华 2005 物理学报 54 2364］
[16]	］ Shu Y, Xu K W, Zhang J M 2006 Acta Phys. Sin. 55 4103 (in Chinese) ［舒瑜、徐可为、张建民 2006 物理学报 55 4103］
[17]	］ Ni J G, Liu N, Yang G L, Zang X 2008 Acta Phys. Sin. 57 4434 (in Chinese) ［倪建刚、刘诺、杨果来、张曦 2008 物理学报 57 4434］
[18]	］ Hohenberg P, Kohn W 1964 Phys. Rev. 136 864
[19]	］ Kohn W, Sham L J 1965 Phys. Rev. 140 1133
[20]	］ Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Singh D J, Fiolhais C 1992 Phys. Rev. B 46 6671
[21]	］ Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[22]	］ Horn K, Scheffler M 2000 Handbook of Surface Science (Amsterdam: North-Holland) p286
[23]	］ Liu M, Wang S Q, Ye H Q 2003 J. Phys.: Condens. Matter 15 8103
[24]	］ Zhang H, Soon A, Delley B, Stampfl C 2008 Appl. Surf. Sci.254 7655
[25]	］ Szabo A, Ostlund N S 1989 Modem Quantum Chemistry (New York: McGraw-Hill) p135

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