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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.
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Keywords:
- adsorption /
- density functional theory /
- binding energy /
- electronic structure
[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 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 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 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 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 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 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
-
[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 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 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 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 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 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 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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