Citation: ZHAO Gao-Feng, WANG Yin-Liang, SUN Jian-Min, WANG Yuan-Xu. Geometries, Stabilities and Electronic Properties of Au₁₂M (M=Na, Mg, Al, Si, P, S, Cl) Clusters[J]. Acta Physico-Chimica Sinica, ;2012, 28(06): 1355-1360. doi: 10.3866/PKU.WHXB201204063 shu

Geometries, Stabilities and Electronic Properties of Au₁₂M (M=Na, Mg, Al, Si, P, S, Cl) Clusters

1.
Institute of Computational Materials Science, Henan University, Kaifeng 475004, Henan Province, P. R. China

Received Date: 14 February 2012
Available Online: 6 April 2012
Fund Project: 国家自然科学基金(10804027, 11011140321) (10804027, 11011140321)河南省教育厅自然科学基金(2011A140003)资助项目 (2011A140003)

The geometries, stabilities, and electronic properties of Au₁₂M (M=Na, Mg, Al, Si, P, S, Cl) clusters were systematically investigated by using first-principles calculations based on density functional theory (DFT). For each cluster, the average binding energy, the embedding energy, the vertical ionization potential, the energy gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), the natural charge population analysis, and the natural bond orbital analysis (NBO) were calculated. The lowest-energy structures of Au₁₂M (M=Na, Mg, Al) clusters are cages with M encapsulated in the center, while structures of Au₁₂M (M=Si, P, S, Cl) clusters are pyramidal with M at the apex. The Au₁₂S cluster, having the full closed-shells, is the most stable. Furthermore, from the natural population analysis, it follows that charges transfer from Au to M in all the clusters. The NBO and HOMO analyses reveal that hybridization occurs between the Au s-d orbitals and the M p orbitals.
- Density functional theory,
- Cluster,
- Natural charge population analysis,
- Stability,
- Natural bond orbital analysis
1. [1]
  (1) Bulusu, S.; Li, X.; Wang, L. S.; Zeng, X. C. Proc. Natl. Acad. Sci. U. S. A. 2006, 103, 8326. doi: 10.1073/pnas.0600637103
2. [2]
  (2) Li, J.; Li, X.; Zhai, H. J.; Wang, L. S. Science 2003, 299, 864. doi: 10.1126/science.1079879
3. [3]
  (3) Fa, W.; Dong, J. M. J. Chem. Phys. 2006, 124, 114310. doi: 10.1063/1.2179071
4. [4]
  (4) Johansson, M. P.; Sundholm, D.; Vaara, J. Angew. Chem. Int. Edit. 2004, 43, 2678. doi: 10.1002/anie.200453986
5. [5]
  (5) Gao, Y.; Zeng, X. C. J. Am. Chem. Soc. 2005, 127, 3698. doi: 10.1021/ja050435s
6. [6]
  (6) Gu, X.; Bulusu, S.; Li, X.; Zeng, X. C.; Li, J.; ng, X. G.; Wang, L. S. J. Phys. Chem. C 2007, 111, 8228. doi: 10.1021/jp071960b
7. [7]
  (7) Huang, W.; Ji, M.; Dong, C. D.; Gu, X.; Wang, L. M.; ng, X. G.; Wang, L. S. ACS Nano 2008, 2, 897. doi: 10.1021/nn800074b
8. [8]
  (8) Dong, C. D.; ng, X. G. J. Chem. Phys. 2010, 132, 104301. doi: 10.1063/1.3324961
9. [9]
  (9) Scherbaum, F.; Grohmann, A.; Huber, B.; KruGer, C.; Schmidbaur, H. Angew. Chem. 1988, 100, 1602. doi: 10.1002/ange.19881001130
10. [10]
  (10) Pyykko, P. Chem. Rev. 1988, 88, 563. doi: 10.1021/cr00085a006
11. [11]
  (11) Wang, S. Y.; Yu, J. Z.; Mizuseki, H.; Sun, Q.; Wang, C. Y.; Kawazoe, Y. Phys. Rev. B 2004, 70, 165413. doi: 10.1103/PhysRevB.70.165413
12. [12]
  (12) Hakkinen, H.; Moseler, M.; Kostko, O.; Morgner, N.; Hoffmann, M. A.; Issendorff, B. V. Phys. Rev. Lett 2004, 93, 093401. doi: 10.1103/PhysRevLett.93.093401
13. [13]
  (13) Yu, Y. J.; Wang, H. Y.; Yang, C. L.; Chen, J. N. Acta Phys. -Chim. Sin. 2011, 27, 808. [于永江, 王华阳, 杨传路, 陈建农. 物理化学学报, 2011, 27, 808.]
14. [14]
  (14) Qian, H. F.; Barry, E.; Zhu, Y.; Jin, R. C. Acta Phys. -Chim. Sin. 2011, 27, 513.
15. [15]
  (15) Liang, W. H.; Wang, X. L.; Ding, X. C.; Chu, L. Z.; Deng, Z. C.; Fu, G. S.; Wang, Y. L. Acta Phys. -Chim. Sin. 2011, 27, 1615. [梁伟华, 王秀丽, 丁学成, 禇立志, 邓泽超, 傅广生, 王英龙. 物理化学学报, 2011, 27, 1615.]
16. [16]
  (16) Pykko, P.; Runeberg, 　Angew. Chem. 2002, 114, 2278. doi: 10.1002/1521-3757(20020617)114:12<2278::AID-ANGE2278>3.0.CO;2-F
17. [17]
  (17) Li, X.; Kiran, B.; Li, H.; Zhai, H. J.; Wang, L. S. Angew. Chem. Int. Edit. 2002, 41, 4786. doi: 10.1002/anie.200290048
18. [18]
  (18) Chen, M. X.; Yan, X. H. J Chem Phys 2008, 128, 174305. doi: 10.1063/1.2916588
19. [19]
  (19) Heinebrodt, M.; Malinowski, N.; Tast, F.; Branz, W.; Billas, I. M. L.; Martin, T. P. J Chem Phys 1996, 110, 9915.
20. [20]
  (20) Huang, W.; Wang, L. S. Phys. Rev. Lett. 2009, 102, 153401. doi: 10.1103/PhysRevLett.102.153401
21. [21]
  (21) Wang, L. M.; Pal, R.; Huang, W.; Zeng, X. C.; Wang, L. S. J. Chem. Phys. 2010, 132, 114306. doi: 10.1063/1.3356046
22. [22]
  (22) Ferrighi, L.; Hammer, B.; Madsen, G. K. H. J. Am. Chem. Soc. 2009, 131, 10605. doi: 10.1021/ja903069x
23. [23]
  (23) Zhang, M.; He, L. M.; Zhao, L. X.; Feng, X. J.; Luo, Y. H. J. Phys. Chem. C 2009, 113, 6491. doi: 10.1021/jp811103u
24. [24]
  (24) Majumder, C. K., A. K.; Jena, P. Phys. Rev. B 2006, 74, 205437. doi: 10.1103/PhysRevB.74.205437
25. [25]
  (25) Zhang, M.; Chen, S.; Deng, Q. M.; He, L. M.; Zhao, L. N.; Luo, Y. H. Eur. Phys. J. D 2010, 58, 117. doi: 10.1140/epjd/e2010-00040-9
26. [26]
  (26) Long, J.; Qiu, Y. X.; Chen, X. Y.; Wang, S. G. J. Phys. Chem. C 2008, 112, 12646. doi: 10.1021/jp8033006
27. [27]
  (27) Zhai, H. J.; Li, J.; Wang, L. S. J. Chem. Phys. 2004, 121, 17.
28. [28]
  (28) Gao, Y.; Bulusu, S.; Zeng, X. C. ChemPhysChem 2006, 7, 2275. doi: 10.1002/cphc.200600472
29. [29]
  (29) Li, X.; Kiran, B.; Cui, L. F.; Wang, L. S. Phys. Rev. Lett. 2005, 95, 253401. doi: 10.1103/PhysRevLett.95.253401
30. [30]
  (30) Yang, A.; Fa, W.; Dong, J. M. J Phys Chem A 2010, 114, 4031. doi: 10.1021/jp908511m
31. [31]
  (31) Sun, Q.; WANg, Q.; Jena, P.; Kawazoe, Y. ACS NANO 2008, 2, 341. doi: 10.1021/nn7002647
32. [32]
  (32) Wang, L. M.; Bai, J.; Lechtken, A.; Huang, W.; Schooss, D.; Kappes, M. M.; Zeng, X. C.; Wang, L. S. Phys. Rev. B 2009, 79, 033413. doi: 10.1103/PhysRevB.79.033413
33. [33]
  (33) Neukermans, S.; Janssens, E.; Tanaka, H.; Silverans, R. E.; Lievens, P. Phys. Rev. Lett. 2003, 90, 3.
34. [34]
  (34) Walter, M.; Hakkinen, H. Phys. Chem. Chem. Phys. 2006, 8, 5407.
35. [35]
  (35) Autschbach, J.; Hess, B. A.; Johansson, M. P.; Neugebauer, J.; Patzschke, M.; Pyykko, P.; Reiher, M.; Sundholm, D. Phys. Chem. Chem. Phys. 2004, 6, 11.
36. [36]
  (36) Zhao, L. X.; Cao, T. T.; Feng, X. J.; Liang, X.; Lei, Y. M.; Luo, Y. H. J. Mol. Struc.-Theochem 2009, 895, 92. doi: 10.1016/j.theochem.2008.10.032
37. [37]
  (37) Graciela, B. P.; Ignacio, L. G. J. Mol. Struc.-Theochem 2002, 619, 79. doi: 10.1016/S0166-1280(02)00548-1
38. [38]
  (38) Banerjee, A.; Ghanty, T. K.; Chakrabarti, A.; Kamal, C. J. Phys. Chem. C 2012, 116, 193. doi: 10.1021/jp207707e
39. [39]
  (39) Chen, D. D.; Kuang, X. Y.; Zhao, Y. R. Chin. Phys. B 2011, 20, 027103. doi: 10.1088/1674-1056/20/2/027103
40. [40]
  (40) Li, Y. F.; Kuang, X. Y.; Wang, S. J. J. Phys. Chem. A 2010, 114, 11691. doi: 10.1021/jp104206m
41. [41]
  (41) Jayasekharan, T.; Ghanty, T. K. J. Phys. Chem. C 2010, 114, 8787. doi: 10.1021/jp100705z
42. [42]
  (42) Zhao, L. X.; Feng, X. J.; Cao, T. T.; Liang, X.; Luo, Y. H. Chin. Phys. B 2009, 18, 2709. doi: 10.1088/1674-1056/18/7/014
43. [43]
  (43) Becke, A. D. J. Chem. Phys. 1986, 84, 4524. doi: 10.1063/1.450025
44. [44]
  (44) Becke, A. D. J. Chem. Phys. 1988, 88, 2547. doi: 10.1063/1.454033
45. [45]
  (45) Becke, A. D. J. Chem. Phys. 1988, 88, 1053. doi: 10.1063/1.454274
46. [46]
  (46) Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785. doi: 10.1103/PhysRevB.37.785
47. [47]
  (47) Becke, A. D. J. Chem. Phys. 1993, 98, 5468.
48. [48]
  (48) Kohn, W.; Sham, L. J. Phys. Rev. A 1965, 140, 1133.
49. [49]
  (49) Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 270. doi: 10.1063/1.448799
50. [50]
  (50) Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 299. doi: 10.1063/1.448975
51. [51]
  (51) Wadt, W. R.; Hay, P. J. J. Chem. Phys. 1985, 82, 284. doi: 10.1063/1.448800
52. [52]
  (52) Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; et al . Gaussian 03, Revision B.03; Gaussian Inc.: Pittsburgh, PA, 2003.
53. [53]
  (53) Zhao, G. F.; Zeng, Z. J. Chem. Phys. 2006, 125, 014303. doi: 10.1063/1.2210470
54. [54]
  (54) Morse, M. D. Chem. Rev. 1986, 86, 1049. doi: 10.1021/cr00076a005
55. [55]
  (55) Negishi, Y.; Nakamura, Y.; Nakajima, A.; Kaya, K. J. Chem. Phys. 2001, 115, 3657. doi: 10.1063/1.1388036
56. [56]
  (56) Simard, B.; Hackett, P. A. J. Mol. Spectrose. 1990, 142, 310. doi: 10.1016/0022-2852(90)90185-S
57. [57]
  (57) Gingerich, K. A.; Blue, G. D. J. Chem. Phys. 1973, 59, 185. doi: 10.1063/1.1679790
58. [58]
  (58) Ho, J.; Ervin, K.; Lineberger, W. J. Chem. Phys. 1990, 93, 6987. doi: 10.1063/1.459475
59. [59]
  (59) Taylor, K.; Pettitte-Hall, C.; Cheshnovsky, O.; Smalley, R. J. Chem. Phys. 1992, 96, 3319. doi: 10.1063/1.461927
60. [60]
  (60) Tomlman, C. A. Chem. Soc. Rev. 1972, 1, 337. doi: 10.1039/cs9720100337
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沈阳化工大学材料科学与工程学院沈阳 110142

Geometries, Stabilities and Electronic Properties of Au12M (M=Na, Mg, Al, Si, P, S, Cl) Clusters

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通讯作者: 陈斌, bchen63@163.com

Geometries, Stabilities and Electronic Properties of Au₁₂M (M=Na, Mg, Al, Si, P, S, Cl) Clusters