A density functional theory study on the geometrical structure and chemical reactivity of binary Au12Pt cluster

详细信息    查看全文

• 作者：Xu Liao (1)
  Xiangjun Kuang (1) (2)
  
  1. School of Science ; Southwest University of Science and Technology ; 621010 ; Mianyang ; Sichuan ; China
  2. College of Physics ; Chongqing University ; 400044 ; Chongqing ; China
  
• 刊名：The European Physical Journal Plus
• 出版年：2015
• 出版时间：February 2015
• 年：2015
• 卷：130
• 期：2
• 全文大小：1,772 KB
• 参考文献：1. M. Okumura, S. Nakamura, S. Tsubota, T. Nakamura, M. Azuma, M. Haruta, Catal. Lett. 51, 53 (1998). CrossRef
  2. G.C. Bond, D. Thompson, Catal. Rev. Sci. Eng. 41, 319 (1999). CrossRef
  3. M. Harut, Chem. Rec. 3, 75 (2003). CrossRef
  4. M.C. Daniel, D. Astruct, Chem. Rev. 104, 293 (2004). CrossRef
  5. S. Phala, G. Klatt, E.V. Steen, Chem. Phys. Lett. 395, 33 (2004). CrossRef
  6. M. Okumura, Y. Kitagawa, M. Haruta, K. Yamaguchi, Appl. Catal. A 291, 37 (2005). CrossRef
  7. X.L. Ding, J.L. Yang, J.G. Hou, Q.S. Zhu, J. Mol. Struct. (Theochem.) 755, 9 (2005). CrossRef
  8. T.V. Bocarm茅, T.D. Chau, F. Tielens / et al., J. Chem. Phys. 125, 054703 (2006). CrossRef
  9. M. Okumura, Y. Kitagawa, H. Yabushita, T. Saito, T. Kawakami, Catal. Today 143, 282 (2009). CrossRef
  10. Q. Sun, P. Jena, Y.D. Kim, M. Fischer, G. Gantefo, J. Chem. Phys. 120, 6510 (2004). CrossRef
  11. J. Zhou, Z.H. Li, W.N. Wang, K.N. Fan, Chem. Phys. Lett. 421, 448 (2006). CrossRef
  12. Xiangjun Kuang, Xinqiang Wang, Gaobin Liu, Appl. Surf. Sci. 257, 6546 (2011). CrossRef
  13. D.W. Yuan, Y. Wang, Z. Zeng, J. Chem. Phys. 122, 114310 (2005). CrossRef
  14. J.L. Rao, G.K. Chaitanya, S. Basavaraja / et al., J. Mol. Struct. (Theochem.) 803, 89 (2007). CrossRef
  15. L.M. Wang, J. Bai, A. Lechtken / et al., Phys. Rev. B 79, 033413 (2009). CrossRef
  16. X. Li, B. Kiran, L.F. Cui, L.S. Wang, Phys. Rev. Lett. 95, 253401 (2005). CrossRef
  17. X.J. Li, K.H. Su, Theor. Chem. Acc. 124, 345 (2009). CrossRef
  18. H. Tada, F. Suzuki, S. Ito / et al., J. Phys. Chem. B 106, 8714 (2002). CrossRef
  19. K. Koszinowski, D. Schroder, H. Schwarz, J. Am. Chem. Soc. 125, 3676 (2003). CrossRef
  20. L. Wang, Chem. Phys. Lett. 443, 304 (2007). CrossRef
  21. D. Mott, J. Luo, P.N. Njoki, Y. Lin, L. Wang, C.J. Zhong, Catal. Today 122, 378 (2007). CrossRef
  22. C. Mihut, C. Descorne, D. Duprez, M.D. Amiridis, J. Catal. 212, 125 (2002). CrossRef
  23. J. Luo, M.M. Maye, N.N. Kariuki / et al., Catal. Today 99, 291 (2005). CrossRef
  24. H.M. Chen, H.C. Peng, R.S. Liu / et al., Chem. Phys. Lett. 420, 484 (2006). CrossRef
  25. Z. Li, Y. Zhang, C. Peng, Solid State Commun. 149, 952 (2009). CrossRef
  26. J.B. Park, S.F. Conner, D.A. Chen, J. Phys. Chem. C 112, 5490 (2008). CrossRef
  27. W.Q. Tian, M.F. Ge, F.L. Gu, T. Yamada, Y. Aoki, J. Phys. Chem. A 110, 6285 (2006). CrossRef
  28. J.J. Guo, J.X. Yang, D. Dong, J. Mol. Struct. (Theochem.) 764, 117 (2006). CrossRef
  29. D.W. Yuan, Y. Wang, Z. Zeng, J. Chem. Phys. 122, 114310 (2005). CrossRef
  30. O. Olvera-Neria, A. Cruz, H. Luna-Garc铆a / et al., J. Chem. Phys. 123, 164302 (2005). CrossRef
  31. O.脺. Akt眉rk, M. Tomak, Thin. Solid. Films 518, 5195 (2010). CrossRef
  32. P.K. Jain, Struct. Chem. 16, 421 (2005). CrossRef
  33. S. Gilb, P. Weis, F. Furche, P. Ahlrichs, M. Kappes, J. Chem. Phys. 116, 4094 (2002). CrossRef
  34. E.M. Fernandez, J.M. Soler, L.L. Garzon, C. Balbas, Phys. Rev. B 70, 165403 (2004). CrossRef
  35. R. Wesendrup, T. Hunt, P. Schwerdtfeger, J. Chem. Phys. 112, 9356 (2000). CrossRef
  36. J. Autschbach, S. Siekierski, M. Seth / et al., J. Comput. Chem. 23, 804 (2002). CrossRef
  37. B. Delley, J. Chem. Phys. 92, 508 (1990). CrossRef
  38. B. Delley, J. Chem. Phys. 113, 7756 (2000). CrossRef
  39. J.P. Perdew, Y. Wang, Phys. Rev. B 45, 13244 (1992). CrossRef
  40. B. Delley, Phys. Rev. B 66, 155125 (2002). CrossRef
  41. A. Deka, R.C. Deka, J. Molec. Struct. (Theochem.) 870, 83 (2008). CrossRef
  42. H.P. Mao, H.Y. Wang, Y. Ni, G.L. Xu, Acta. Phys. Sinica 53, 1766 (2004).
  43. B. Simard, P.A. Hackett, J. Mol. Spectrosc. 142, 310 (1990). CrossRef
  44. S. Taylor, G.W. Lemire, Y.M. Hamrick, Z. Fu, M.D. Morse, J. Chem. Phys. 89, 5517 (1988). CrossRef
  45. B.A. Marc, M.D. Morse, J. Chem. Phys. 116, 1313 (2002). CrossRef
  46. R.G. Parr, P.K. Chattaraj, J. Am. Chem. Soc. 113, 1854 (1991). CrossRef
  47. K. Fukui, Science 218, 747 (1982). CrossRef
  48. M. Boyukata, Z.B. Guvenc, J. Alloys Compd. 509, 4214 (2011). CrossRef
  49. A. Poater, M. Duran, P. Jaque, A. Toro-Labbe, M. Sola, J. Phys. Chem. B 110, 6526 (2006). CrossRef
  50. J.A. Rodriguez, C.T. Campbell, J. Phys. Chem. 91, 2161 (1987). CrossRef
  51. J.G. Han, F. Hagelberg, Chem. Phys. 263, 255 (2001). CrossRef
  52. J.G. Han, F. Hagelberg, J. Mol. Struct. (Theochem.) 549, 165 (2001). CrossRef
  53. M.B. Torres, E.M. Fern谩ndez, L.C. Balbas, Phys. Rev. B 71, 155412 (2006). CrossRef
  54. C. Majumder, A.K. Kandalam, P. Jena, Phys. Rev. B 74, 205473 (2006). CrossRef
  
• 刊物类别：Physics and Astronomy
• 刊物主题：Condensed Matter Physics
  Statistical Physics, Dynamical Systems and Complexity
  Atomic, Molecular, Optical and Plasma Physics
  Applied and Technical Physics
  Theoretical, Mathematical and Computational Physics
  
• 出版者：Springer Berlin / Heidelberg
• ISSN：2190-5444

文摘

An all-electron scalar relativistic calculation on the geometrical structure and reactivity of the Au12Pt cluster has been performed by using the density functional theory with the generalized gradient approximation at PW91 level. The lowest energy geometry of the Au12Pt cluster is generated by substituting a Pt atom for one gold atom of the Au13 cluster at the highest coordinated site. Compared with pure Au13 cluster, the Au12Pt cluster is less stable and more reactive. The CO and O2 molecules prefer to be adsorbed onto the Pt atom above the planes of the lowest energy geometries for Au12PtCO and Au12PtO2 clusters. The impurity Pt is favorable to the adsorptions and also promotes the reactivity enhancement of the CO molecule and the O2 molecule.