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
1. [1]
  Huan LI , Shengyan WANG , Long Zhang , Yue CAO , Xiaohan YANG , Ziliang WANG , Wenjuan ZHU , Wenlei ZHU , Yang ZHOU . Growth mechanisms and application potentials of magic-size clusters of groups Ⅱ-Ⅵ semiconductors. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1425-1441. doi: 10.11862/CJIC.20240088
2. [2]
  Shitao Fu , Jianming Zhang , Cancan Cao , Zhihui Wang , Chaoran Qin , Jian Zhang , Hui Xiong . Study on the Stability of Purple Cabbage Pigment. University Chemistry, 2024, 39(4): 367-372. doi: 10.3866/PKU.DXHX202401059
3. [3]
  Jiaxi Xu , Yuan Ma . Influence of Hyperconjugation on the Stability and Stable Conformation of Ethane, Hydrazine, and Hydrogen Peroxide. University Chemistry, 2024, 39(11): 374-377. doi: 10.3866/PKU.DXHX202402049
4. [4]
  Hailian Tang , Siyuan Chen , Qiaoyun Liu , Guoyi Bai , Botao Qiao , Fei Liu . Stabilized Rh/hydroxyapatite Catalyst for Furfuryl Alcohol Hydrogenation: Application of Oxidative Strong Metal-Support Interactions in Reducing Conditions. Acta Physico-Chimica Sinica, 2025, 41(4): 100036-. doi: 10.3866/PKU.WHXB202408004
5. [5]
  Hao XU , Ruopeng LI , Peixia YANG , Anmin LIU , Jie BAI . Regulation mechanism of halogen axial coordination atoms on the oxygen reduction activity of Fe-N₄ site: A density functional theory study. Chinese Journal of Inorganic Chemistry, 2025, 41(4): 695-701. doi: 10.11862/CJIC.20240302
6. [6]
  Bo YANG , Gongxuan LÜ , Jiantai MA . Corrosion inhibition of nickel-cobalt-phosphide in water by coating TiO₂ layer. Chinese Journal of Inorganic Chemistry, 2025, 41(2): 365-384. doi: 10.11862/CJIC.20240063
7. [7]
  Jie ZHAO , Huili ZHANG , Xiaoqing LU , Zhaojie WANG . Theoretical calculations of CO₂ capture and separation by functional groups modified 2D covalent organic framework. Chinese Journal of Inorganic Chemistry, 2025, 41(2): 275-283. doi: 10.11862/CJIC.20240213
8. [8]
  Xuyang Wang , Jiapei Zhang , Lirui Zhao , Xiaowen Xu , Guizheng Zou , Bin Zhang . Theoretical Study on the Structure and Stability of Copper-Ammonia Coordination Ions. University Chemistry, 2024, 39(3): 384-389. doi: 10.3866/PKU.DXHX202309065
9. [9]
  Meifeng Zhu , Jin Cheng , Kai Huang , Cheng Lian , Shouhong Xu , Honglai Liu . Classical Density Functional Theory for Understanding Electrochemical Interface. University Chemistry, 2025, 40(3): 148-152. doi: 10.12461/PKU.DXHX202405166
10. [10]
  Kaifu Zhang , Shan Gao , Bin Yang . Application of Theoretical Calculation with Fun Practice in Raman Spectroscopy Experimental Teaching. University Chemistry, 2025, 40(3): 62-67. doi: 10.12461/PKU.DXHX202404045
11. [11]
  Baitong Wei , Jinxin Guo , Xigong Liu , Rongxiu Zhu , Lei Liu . Theoretical Study on the Structure, Stability of Hydrocarbon Free Radicals and Selectivity of Alkane Chlorination Reaction. University Chemistry, 2025, 40(3): 402-407. doi: 10.12461/PKU.DXHX202406003
12. [12]
  Jie ZHAO , Sen LIU , Qikang YIN , Xiaoqing LU , Zhaojie WANG . Theoretical calculation of selective adsorption and separation of CO₂ by alkali metal modified naphthalene/naphthalenediyne. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 515-522. doi: 10.11862/CJIC.20230385
13. [13]
  Xiaoning TANG , Junnan LIU , Xingfu YANG , Jie LEI , Qiuyang LUO , Shu XIA , An XUE . Effect of sodium alginate-sodium carboxymethylcellulose gel layer on the stability of Zn anodes. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1452-1460. doi: 10.11862/CJIC.20240191
14. [14]
  Jing SU , Bingrong LI , Yiyan BAI , Wenjuan JI , Haiying YANG , Zhefeng Fan . Highly sensitive electrochemical dopamine sensor based on a highly stable In-based metal-organic framework with amino-enriched pores. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1337-1346. doi: 10.11862/CJIC.20230414
15. [15]
  Xuewei BA , Cheng CHENG , Huaikang ZHANG , Deqing ZHANG , Shuhua LI . Preparation and luminescent performance of Sr_1-xZrSi₂O₇∶xDy³⁺ phosphor with high thermal stability. Chinese Journal of Inorganic Chemistry, 2025, 41(2): 357-364. doi: 10.11862/CJIC.20240096
16. [16]
  Renqing Lü , Shutao Wang , Fang Wang , Guoping Shen . Computational Chemistry Aided Organic Chemistry Teaching: A Case of Comparison of Basicity and Stability of Diazine Isomers. University Chemistry, 2025, 40(3): 76-82. doi: 10.12461/PKU.DXHX202404119
17. [17]
  Maitri Bhattacharjee , Rekha Boruah Smriti , R. N. Dutta Purkayastha , Waldemar Maniukiewicz , Shubhamoy Chowdhury , Debasish Maiti , Tamanna Akhtar . Synthesis, structural characterization, bio-activity, and density functional theory calculation on Cu(Ⅱ) complexes with hydrazone-based Schiff base ligands. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1409-1422. doi: 10.11862/CJIC.20240007
18. [18]
  Xiaochen Zhang , Fei Yu , Jie Ma . 多角度数理模拟在电容去离子中的前沿应用. Acta Physico-Chimica Sinica, 2024, 40(11): 2311026-. doi: 10.3866/PKU.WHXB202311026
19. [19]
  Weina Wang , Lixia Feng , Fengyi Liu , Wenliang Wang . Computational Chemistry Experiments in Facilitating the Study of Organic Reaction Mechanism: A Case Study of Electrophilic Addition of HCl to Asymmetric Alkenes. University Chemistry, 2025, 40(3): 206-214. doi: 10.12461/PKU.DXHX202407022
20. [20]
  Xingyuan Lu , Yutao Yao , Junjing Gu , Peifeng Su . Energy Decomposition Analysis and Its Application in the Many-Body Effect of Water Clusters. University Chemistry, 2025, 40(3): 100-107. doi: 10.12461/PKU.DXHX202405074

Get Citation

PDF

XML

Metrics

PDF Downloads(1173)
Abstract views(3541)
HTML views(11)

通讯作者: 陈斌, bchen63@163.com

1.
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

Metrics

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