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Structural, electronic and magnetic properties of AunPt (n = 1−12) clusters in comparison with corresponding pure Aun+1 (n = 1−12) clusters

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Abstract

An all-electron scalar relativistic calculation on Au n Pt (n = 1−12) clusters has been performed by using density functional theory with the generalized gradient approximation at PW91 level. Our results reveal that all the lowest energy geometries of Au n Pt  (n = 1−12) clusters may be generated by substituting Pt atom for one gold atom of the Au n+1 cluster at the highest coordinated site. Compared with corresponding pure Au n+1 cluster, the lowest energy geometries of Au n Pt clusters are distorted slightly and still keep the planar structures due to the strong scalar relativistic effect in small gold cluster. The Au-Pt bonds are stronger and most Au-Au bonds far from Pt atom are weaker than the corresponding Au-Au bonds in pure Au n+1 cluster. By substituting Pt atom for one gold atom of Au n+1 cluster at the highest coordinated site, the relatively stable and inactive odd-numbered Au n+1 cluster becomes the relatively unstable and reactive odd-numbered Au n Pt cluster, and the relatively unstable and reactive even-numbered Au n+1 cluster becomes the relatively stable and inactive even-numbered Au n Pt  cluster chemically and electronically. All the Au n Pt clusters prefer low spin multiplicity. The even-numbered Au n Pt clusters are found to exhibit zero magnetic moment and the odd-numbered Au n Pt clusters are found to possess magnetic moment with the value of 1 μ B. The odd-even alterations of magnetic moments and electronic configurations for Au n Pt clusters are very obvious and may be simply understood in terms of the electron pairing effect.

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References

  1. Y. Xu, C. Xu, T. Zhou, C. Cheng, J. Mol. Struct. Theochem 893, 88 (2009)

    Google Scholar 

  2. D.W. Yuan, X.G. Gong, R.Q. Wu, Phys. Rev. B 78, 035441 (2008)

    Article  ADS  Google Scholar 

  3. C. Majumder, A.K. Kandalam, P. Jena, Phys. Rev. B 74, 205437 (2006)

    Article  ADS  Google Scholar 

  4. J. Graciani, J. Oviedo, J.F. Sanz, J. Phys. Chem. B 110, 11600 (2006)

    Article  Google Scholar 

  5. X. Li, B. Kiran, L.F. Cui, L.S. Wan, Phys. Rev. Lett. 95, 253401 (2005)

    Article  ADS  Google Scholar 

  6. M.B. Torres, E.M. Fernandez, L.C. Balbas, Phys. Rev. B 71, 155412 (2005)

    Article  ADS  Google Scholar 

  7. D.W. Yuan, Y. Wang, Z. Zeng, J. Chem. Phys. 122, 114310 (2005)

    Article  ADS  Google Scholar 

  8. E. Janssens, H. Tanaka, S. Neukermans, R.E. Silverans, P. Lievens, Phys. Rev. B 69, 085402 (2004)

    Article  ADS  Google Scholar 

  9. C. Mihut, C. Descorme, D. Duprez, M.D. Amiridis, J. Catal. 212, 125 (2002)

    Article  Google Scholar 

  10. D. Bazin, C. Mottet, G. Tréglia, Appl. Catal. A 200, 47 (2000)

    Article  Google Scholar 

  11. X. Li, A.E. Kuznetsov, H.F. Zhang, A.I. Boldyrev, L.S. Wang, Science 291, 859 (2001)

    Article  ADS  Google Scholar 

  12. S. Shetty, S. Pal, D.G. Kanhere, J. Chem. Phys. 118, 7288 (2003)

    Article  ADS  Google Scholar 

  13. H. Tada, F. Suzuki, S. Ito, T. Akita, K. Tanaka, T. Kawahara, H. Kobayashi, J. Phys. Chem. B 106, 8714 (2002)

    Article  Google Scholar 

  14. K. Koszinowski, D. Schroder, H. Schwarz, Chem. Phys. Chem. 4, 1233 (2003)

    Article  Google Scholar 

  15. K. Koszinowski, D. Schroder, H. Schwarz, Organometallics 23, 1132 (2004)

    Article  Google Scholar 

  16. K. Koszinowski, D. Schroder, H. Schwarz, J. Am. Chem. Soc. 125, 3676 (2003)

    Article  Google Scholar 

  17. H. Hakkinen, Chem. Soc. Rev. 37, 1847 (2008)

    Article  Google Scholar 

  18. O.Ü. Aktürk, O. Gülseren, M. Tomak, Int. J. Mod. Phys. B 23, 5819 (2009)

    Article  ADS  Google Scholar 

  19. Y. Dong, M. Springborg, J. Phys. Chem. C 111, 12528 (2007)

    Article  Google Scholar 

  20. G.J. Jun, Y.J. Xian, D. Dong, J. Mol. Struct. Theochem 764, 117 (2006)

    Article  Google Scholar 

  21. L. Xiao, L. Wang, J. Phys. Chem. A 108, 8605 (2004)

    Article  Google Scholar 

  22. A. Prestianni, A. Martorana, F. Labat, I. Ciofini, C. Adamo, J. Phys. Chem. B 110, 12240 (2006)

    Article  Google Scholar 

  23. F. Baletto, R. Ferrando, Rev. Mod. Phys. 77, 371 (2005)

    Article  ADS  Google Scholar 

  24. J. Wei, E. Iglesia, J. Phys. Chem. B 108, 4094 (2004)

    Article  Google Scholar 

  25. S.H. Sun, C.B. Murray, D. Weller, L. Folks, A. Moser, Science 287, 1989 (2000)

    Article  ADS  Google Scholar 

  26. P. Gambardella, S. Rusponi, M. Veronese, S.S. Dhesi, C. Grazioli, A. Dollmeyer, I. Cabria, R. Zeller, P.H. Dederichs, K. Kern, C. Carbone, H. Brune, Science 300, 1130 (2003)

    Article  ADS  Google Scholar 

  27. B.D. Chandler, A.B. Schobel, L.H. Pignolet, J. Catal. 193, 186 (2000)

    Article  Google Scholar 

  28. C. Song, Q. Ge, L. Wang, J. Phys. Chem. B 109, 22341 (2005)

    Article  Google Scholar 

  29. A.M. Joshi, M.H. Tucker, W.N. Delgass, K.T. Thomsond, J. Chem. Phys. 125, 194707 (2006)

    Article  ADS  Google Scholar 

  30. M.M. Sadek, L. Wang, J. Phys. Chem. A 110, 14036 (2006)

    Article  Google Scholar 

  31. L. Wang, Chem. Phys. Lett. 443, 304 (2007)

    Article  ADS  Google Scholar 

  32. C. Song, Q. Ge, L. Wang, J. Phys. Chem. 109, 22341 (2005)

    Article  Google Scholar 

  33. D. Mott, J. Luo, P.N. Njoki, Y. Lin, L. Wang, C.J. Zhong, Catal. Today 122, 378 (2007)

    Article  Google Scholar 

  34. C. Mihut, C. Descorne, D. Duprez, M.D. Amiridis, J. Catal. 212, 125 (2002)

    Article  Google Scholar 

  35. J. Luo, M.M. Maye, N.N. Kariuki, L. Wang, P. Njoki, Y. Lin, M. Schadt, H.R. Naslund, C.J. Zhong, Catal. Today 99, 291 (2005)

    Article  Google Scholar 

  36. Y. Luo, M.M. Maye, L. Han, J. Luo, C.J. Zhong, Chem. Commun. 473, 21 (2001)

    Google Scholar 

  37. W.Q. Tian, M. Ge, F. Gu, T. Yamada, Y. Aoki, J. Phys. Chem. A 110, 6285 (2006)

    Article  Google Scholar 

  38. H.M. Chen, H.C. Peng, R.S. Liu, S.F. Hu, L.-Y. Jang, Chem. Phys. Lett. 420, 484 (2006)

    Article  ADS  Google Scholar 

  39. K. Koszinowski, D. Schröder, H. Schwarz, Chem. Phys. Chem. 4, 1233 (2003)

    Article  Google Scholar 

  40. D. Mott, J. Luo, A. Smith, P.N. Njoki, L. Wang, C.J. Zhong, Nano. Res. Lett. 2, 12 (2007)

    Article  ADS  Google Scholar 

  41. Z. Li, Y. Zhanga, C. Pengc, Solid State Commun. 149, 952 (2009)

    Article  ADS  Google Scholar 

  42. D.W. Yuan, Y. Wang, Z. Zeng, J. Chem. Phys. 122, 114310 (2005)

    Article  ADS  Google Scholar 

  43. H. Tada, F. Suzuki, S. Ito, T. Kawahara, T. Akita, K. Tanaka, H. Kobayashi, Chem. Phys. Chem. 7, 1439 (2002)

    Google Scholar 

  44. J.B. Park, S.F. Conner, D.A. Chen, J. Phys. Chem. C 112, 5490 (2008)

    Article  Google Scholar 

  45. J. Luo, M.M. Maye, V. Petkov, N.N. Kariuki, L. Wang, P. Njoki, D. Mott, Y. Lin, C.J. Zhong, Chem. Mater. 17, 3086 (2005)

    Article  Google Scholar 

  46. E. Bus, J.A. van Bokhoven, J. Phys. Chem. C 111, 9761 (2007)

    Article  Google Scholar 

  47. J. Luo, P.N. Njoki, Y. Lin, L. Wang, C.J. Zhong, Electrochem. Commun. 8, 581 (2006)

    Article  ADS  Google Scholar 

  48. P.N. Njoki, J. Luo, L. Wang, M.M. Maye, H. Quaizar, C.J. Zhong, Langmuir 21, 1623 (2005)

    Article  Google Scholar 

  49. W.Q. Tian, M.F. Ge, F.L. Gu, T. Yamada, Y. Aoki, J. Phys. Chem. A 110, 6285 (2006)

    Article  Google Scholar 

  50. J.J. Guo, J.X. Yang, D. Dong, J. Mol. Struct. Theochem 764, 117 (2006)

    Article  Google Scholar 

  51. D.W. Yuan, Y. Wang, Z. Zeng, J. Chem. Phys. 122, 114310 (2005)

    Article  ADS  Google Scholar 

  52. O. Olvera-Neria, A. Cruz, H. Luna-García, A. Anguiano-García, E. Poulain, S. Castillo, J. Chem. Phys. 123, 164302 (2005)

    Article  ADS  Google Scholar 

  53. D. Dai, K. Balasubramanian, J. Chem. Phys. 100, 4401 (1994)

    Article  ADS  Google Scholar 

  54. Q. Ge, C. Song, L. Wang, Comput. Mater. Sci. 35, 247 (2006)

    Article  Google Scholar 

  55. O.Ü. Aktürk, M. Tomak, Phys. Rev. B 80, 085417 (2009)

    Article  ADS  Google Scholar 

  56. O.Ü. Aktürk, M. Tomak, Thin. Solid. Films. 518, 5195 (2010)

    Article  ADS  Google Scholar 

  57. A.M. Joshi, M.H. Tucker, W.N. Delgass, K.T. Thomson, J. Chem. Phys. 125, 194707 (2006)

    Article  ADS  Google Scholar 

  58. S.N. Datta, C.S. Ewig, J.R. Van Wazer, Chem. Phys. Lett. 57, 83 (1978)

    Article  ADS  Google Scholar 

  59. Y.S. Lee, W.C. Ermler, K.S. Pitzer, J. Chem. Phys. 67, 5861 (1997)

    Article  ADS  Google Scholar 

  60. P.K. Jain, Struct. Chem. 16, 421 (2005)

    Article  Google Scholar 

  61. S. Gilb, P. Weis, F. Furche, P. Ahlrichs, M. Kappes. J. Chem. Phys. 116, 4094 (2002)

    Article  ADS  Google Scholar 

  62. X.J. Kuang, X.Q. Wang, G.B. Liu, Catal. Lett. 137, 247 (2010)

    Article  Google Scholar 

  63. X.J. Kuang, X.Q. Wang, G.B. Liu, Indian J. Phys. 84, 245 (2010)

    Article  ADS  Google Scholar 

  64. E.M. Fernandez, J.M. Soler, L.L. Garzon, C. Balbas, Phys. Rev. B 70, 165403 (2004)

    Article  ADS  Google Scholar 

  65. R. Wesendrup, T. Hunt, P. Schwerdtfeger, J. Chem. Phys. 112, 9356 (2000)

    Article  ADS  Google Scholar 

  66. J. Autschbach, S. Siekierski, M. Seth, P. Schwerdtfeger, W.H.E. Schwarz, J. Comput. Chem. 23, 804 (2002)

    Article  Google Scholar 

  67. B. Delley, J. Chem. Phys. 92, 508 (1990)

    Article  ADS  Google Scholar 

  68. B. Delley, J. Chem. Phys. 113, 7756 (2000)

    Article  ADS  Google Scholar 

  69. J.P. Perdew, Y. Wang, Phys. Rev. B 45, 13244 (1992)

    Article  ADS  Google Scholar 

  70. B. Delley, Phys. Rev. B 66, 155125 (2002)

    Article  ADS  Google Scholar 

  71. A. Deka, R.C. Deka, J. Mol. Struct. Theochem 870, 83 (2008)

    Article  Google Scholar 

  72. H.P. Mao, H.Y. Wang, Y. Ni, G.L. Xu, Acta Physica Sinica 53, 1766 (2004)

    Google Scholar 

  73. E.M. Fernandez, J.M. Soler, L.L. Garzon, C. Balbas, Phys. Rev. B 70, 165403 (2004)

    Article  ADS  Google Scholar 

  74. H. Myoung, M. Ge, B.R. Sahu, P. Tarakeswar, K.S. Kim, J. Chem. Phys. 107, 9994 (2003)

    Article  Google Scholar 

  75. H. Hakkinen, U. Landman, Phys. Rev. B 62, 2287 (2000)

    Article  ADS  Google Scholar 

  76. B. Simard, P.A. Hackett, J. Mol. Spectrosc. 142, 310 (1990)

    Article  ADS  Google Scholar 

  77. S. Taylor, G.W. Lemire, Y.M. Hamrick, Z. Fu, M.D. Morse, J. Chem. Phys. 89, 5517 (1988)

    Article  ADS  Google Scholar 

  78. B.A. Marc, M.D. Morse, J. Chem. Phys. 116, 1313 (2002)

    Article  ADS  Google Scholar 

  79. C.C. Wang, R.N. Zhao, J.G. Han, J. Chem. Phys. 124, 194301 (2006)

    Article  ADS  Google Scholar 

  80. B. Assadollahzadeh, P. Schwerdtfeger, J. Chem. Phys. 131, 064306 (2009)

    Article  ADS  Google Scholar 

  81. M.B. Torres, E.M. Fernández, L.C. Balbás, Phys. Rev. B 71, 155412 (2006)

    Article  Google Scholar 

  82. C. Majumder, A.K. Kandalam, P. Jena, Phys. Rev. B 74, 205437 (2006)

    Article  ADS  Google Scholar 

  83. E. Janssens, H. Tanaka, S. Neukermans, R.E. Silverans, P. Lievens, Phys. Rev. B 69, 085402 (2004)

    Article  ADS  Google Scholar 

  84. M.E. Eberhart, R.C. Handley, K.H. Johnson, Phys. Rev. B 29, 1097 (1984)

    Article  ADS  Google Scholar 

  85. J.L. Yang, F. Toigo, K.L. Wang, Phys. Rev. B 50, 7915 (1994)

    Article  Google Scholar 

  86. K. Yamaguchi, Self-consistent Field Theory and Applications, edited by R. Carbo, M. Klobukowski (Elsevier, Amsterdam, 1990), p. 727

  87. A. Szabo, N.S. Ostlund, Modern Quantum Chemistry (Dover Publications, Inc., New York, 1996), Chap. 3, pp. 205−230

  88. K. Yamaguchi, T. Kawakami, Y. Takano, Y. Kitagawa, Y. Yamashita, H. Fujita, Int. J. Quant. Chem. 90, 370 (2002)

    Article  Google Scholar 

  89. B. Hajgató, D. Szieberth, P. Geerlings, F. De Proft, M.S. Deleuze, J. Chem. Phys. 131, 224321 (2009)

    Article  ADS  Google Scholar 

  90. M. Okumura, Y. Kitagawa, H. Yabushita, T. Saito, T. Kawakami, Catal. Today 143, 282 (2009)

    Article  Google Scholar 

  91. T.G. Williams, N.J. DeYonker, B.S. Ho, A.K. Wilson, Chem. Phys. Lett. 504, 88 (2011)

    Article  ADS  Google Scholar 

  92. M. Bendikov, H.M. Duong, K. Starkey, K.N. Houk, E.A. Carter, F. Wudl, J. Am. Chem. Soc. 126, 7416 (2004)

    Article  Google Scholar 

  93. K. Yamaguchi, Y. Takahara, T. Fueno, K.N. Houk, Theor. Chim. Acta 73, 337 (1988)

    Article  Google Scholar 

  94. S. Yamanaka, M. Okumura, M. Nakano, K. Yamaguchi, J. Mol. Struct. Theochem 310, 205 (1994)

    Article  ADS  Google Scholar 

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Kuang, X.J., Wang, X.Q. & Liu, G.B. Structural, electronic and magnetic properties of AunPt (n = 1−12) clusters in comparison with corresponding pure Aun+1 (n = 1−12) clusters. Eur. Phys. J. D 63, 111–122 (2011). https://doi.org/10.1140/epjd/e2011-20055-x

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