Citation: YU Yong-Jiang, WANG Hua-Yang, YANG Chuan-Lu, CHEN Jian-Nong. First-Principles Investigation on the Interaction of Au_n(n=2-9) Clusters with Ethanol[J]. Acta Physico-Chimica Sinica, ;2011, 27(04): 808-814. doi: 10.3866/PKU.WHXB20110407 shu

First-Principles Investigation on the Interaction of Au_n(n=2-9) Clusters with Ethanol

1.
School of Physics, Ludong University, Yantai 264025, Shandong Province, P. R. China

Received Date: 16 November 2010
Available Online: 1 March 2011
Fund Project: 山东省自然科学基金(Z2008A02) (Z2008A02)山东省大型科学仪器设备升级改造技术研究项目(2010GJC₂0808-16)资助 (2010GJC₂0808-16)

The adsorption property of a single ethanol molecule on Au_n(n=2-9) clusters was investigated using density functional theory. The results show that the most stable structure of the Au_n(n=2-9) clusters is a two-dimensional plane structure. Among all the Au_n(n=2-9) clusters, the Au6 cluster is the most stable. The adsorption is achieved by an interaction between a specific Au atom in the Au_n(n=2-9) clusters and an oxygen atom in ethanol resulting in the formation of 20 stable structures. The adsorption is strongly influenced by the coordination number of the Au atoms. The structures of Au_n clusters as the main adsorbing body and ethanol molecule change slightly in the process, which reveals that the interaction between the Au_n clusters and the ethanol molecules is a weak interaction.
- Au cluster,
- Ethanol molecule,
- Density functional theory
1. [1]
  
  (1) Lee, T. H.; Ervin, K. M. J. Phys. Chem. 1994, 98, 10023.
2. [2]
  (2) Sara. L.; Fabrizio, C. J. Chem. Phys. 2004, 120, 10062.
3. [3]
  (3) Gu, J.; Wang, S. Y.; u, B. C. Acta Phys. Sin. 2009, 58, 3338.
4. [4]
  [顾娟, 王山鹰, 苟秉聪. 物理学报, 2009 58, 3338. ]
5. [5]
  (4) Furche, F.; Ahlrichs, R.; Weis, P.; Jacob, C.; Gilb, S.; Bierweiler, T.; Kappes, M. M. J. Chem. Phys. 2002, 117, 6982.
6. [6]
  (5) Häkkinen, H.; Yoon , B.; Landman U. J. Phys. Chem. A 2003, 107, 6168.
7. [7]
  (6) Dietrich, G.; Krückeberg, S.; Lützenkirchen, K.; Schweikhard, L.; Walther, C. J. Chem. Phys. 2000, 112, 752.
8. [8]
  (7) Shafai, G. S.; Sharan, S.; Sailaja, K.; Vaishali, S.; Kanhere, D. G. J. Chem. Phys. 2007, 126, 014704.
9. [9]
  (8) Lavrich, D. J.; Wetterer, S. M.; Bernasek, S. L.; Scoles, G. J. Phys. Chem. B 1998, 102, 3456.
10. [10]
  (9) Li, Y. C.; Yang , C. L.; Sun, M. Y.; Li, X. X.; An, Y. P.; Wang, M. S.; Ma, X. G.; Wang, D. H. J. Phys. Chem. A 2009, 113, 1353.
11. [11]
  (10) Varganov, S. A.; Olson, R. M.; rdon, M. S.; Metiu, H. J. Chem. Phys. 2002, 119, 2531.
12. [12]
  (11) Hayashi, T.; Tanaka, K.; Haruta, M. J. Catal. 1998, 178, 566.
13. [13]
  (12) Geoffrey, M. K.; Mark, B. K. J. Phys. Chem. A 2001, 105, 11197.
14. [14]
  (13) Dan, I. E.; Jennifer, K. E.; Philip, L.; Benjamin, S. E.; Albert, F. C.; Andrew, A. H.; Masashi, W.; Christopher, J. K.; David, W. K.; Graham, J. H. Science 2006, 311, 362.
15. [15]
  (14) Xiao, L.; Wang, L. S. Chem. Phys. Lett. 2004, 392, 452.
16. [16]
  (15) Han, Y. K. J. Chem. Phys. 2006, 124, 024316.
17. [17]
  (16) H?kkinen, H.; Landman, U. Phys. Rev. B 2000, 62, R2287.
18. [18]
  (17) Wang, J. L.; Wang, G. H.; Zhao, J. J. Phys. Rev. B 2002, 66, 035418.
19. [19]
  (18) Wang, S.; Wang, W. N.; Lu, J.; Cheng, G. H.; Fan, K. N. Acta Chim. Sin. 2007, 65, 2085.
20. [20]
  [王顺, 王文宁, 陆靖, 陈冠华, 范康年. 化学学报, 2007, 65, 2085. ]
21. [21]
  (19) Ajanta, D.; Ramesh, C.; Deka. Jouenal of Molecular Structure:Theochem 2008, 870, 83.
22. [22]
  (20) Han, Z.; Zhang, D. J.; Liu, C. B. Acta Chim. Sin. 2009, 67, 387.
23. [23]
  [韩哲, 张东菊, 刘成卜. 化学学报, 2009, 67, 387. ]
24. [24]
  (21) Perdew, J.; Burke, P. K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865.
25. [25]
  (22) Delley, B. J. Phys. Chem. A 2006, 110, 13632.
26. [26]
  (23) Bishea, G. A.; Morse, M. D. J. Chem. Phys. 1991, 95, 5646.
27. [27]
  (24) Deka, A.; Deka, R. C. J. Mol. Struct. :Theochem, 2008, 870, 83.
28. [28]
  (25) Mao, H. P.; Wang, H. Y.; Ni, Y.; Xu , G. L.; Ma, M. Z.; Zhu, Z. H.; Tang, Y. J. Acta Phys. Sin. 2004, 53, 1766.
29. [29]
  [毛华平, 王红艳, 倪羽, 徐国亮, 马美仲, 朱正和, 唐永坚. 物理学报, 2004, 53, 1766. ]
30. [30]
  (26) Hu, S. Z.; Zhou, Z. H.; Cai, Q. R. J. Acta Phys. -Chim. Sin. 2003, 19, 1073.
31. [31]
  [胡盛志, 周朝晖, 蔡启瑞. 物理化学学报, 2003, 19, 1073. ]
1. [1]
  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
2. [2]
  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
3. [3]
  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
4. [4]
  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
5. [5]
  Yiping HUANG , Liqin TANG , Yufan JI , Cheng CHEN , Shuangtao LI , Jingjing HUANG , Xuechao GAO , Xuehong GU . Hollow fiber NaA zeolite membrane for deep dehydration of ethanol solvent by vapor permeation. Chinese Journal of Inorganic Chemistry, 2025, 41(2): 225-234. doi: 10.11862/CJIC.20240224
6. [6]
  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
7. [7]
  Jia Yao , Xiaogang Peng . Theory of Macroscopic Molecular Systems: Theoretical Framework of the Physical Chemistry Course in the Chemistry “101 Plan”. University Chemistry, 2024, 39(10): 27-37. doi: 10.12461/PKU.DXHX202408117
8. [8]
  Zhiwen HUANG , Qi LIU , Jianping LANG . W/Cu/S cluster-based supramolecular macrocycles and their third-order nonlinear optical responses. Chinese Journal of Inorganic Chemistry, 2025, 41(1): 79-87. doi: 10.11862/CJIC.20240184
9. [9]
  Lubing Qin , Fang Sun , Meiyin Li , Hao Fan , Likai Wang , Qing Tang , Chundong Wang , Zhenghua Tang . 原子精确的(AgPd)₂₇团簇用于硝酸盐电还原制氨：一种配体诱导策略来调控金属核. Acta Physico-Chimica Sinica, 2025, 41(1): 2403008-. doi: 10.3866/PKU.WHXB202403008
10. [10]
  Yanglin Jiang , Mingqing Chen , Min Liang , Yige Yao , Yan Zhang , Peng Wang , Jianping Zhang . Experimental and Theoretical Investigations of Solvent Polarity Effect on ESIPT Mechanism in 4′-N,N-diethylamino-3-hydroxybenzoflavone. Acta Physico-Chimica Sinica, 2025, 41(2): 100012-. doi: 10.3866/PKU.WHXB202309027
11. [11]
  Hong LI , Xiaoying DING , Cihang LIU , Jinghan ZHANG , Yanying RAO . Detection of iron and copper ions based on gold nanorod etching colorimetry. Chinese Journal of Inorganic Chemistry, 2024, 40(5): 953-962. doi: 10.11862/CJIC.20230370
12. [12]
  Zian Fang , Qianqian Wen , Yidi Wang , Hongxia Ouyang , Qi Wang , Qiuping Li . The Test Paper for Metal Ion: A Popular Science Experiment Based on Color Aesthetics. University Chemistry, 2024, 39(5): 108-115. doi: 10.3866/PKU.DXHX202310032
13. [13]
  Zongfei YANG , Xiaosen ZHAO , Jing LI , Wenchang ZHUANG . Research advances in heteropolyoxoniobates. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 465-480. doi: 10.11862/CJIC.20230306
14. [14]
  Jin Tong , Shuyan Yu . Crystal Engineering for Supramolecular Chirality. University Chemistry, 2024, 39(3): 86-93. doi: 10.3866/PKU.DXHX202308113
15. [15]
  Zehua Zhang , Haitao Yu , Yanyu Qi . 多重共振TADF分子的设计策略. Acta Physico-Chimica Sinica, 2025, 41(1): 2309042-. doi: 10.3866/PKU.WHXB202309042
16. [16]
  Yong Shu , Xing Chen , Sai Duan , Rongzhen Liao . How to Determine the Equilibrium Bond Distance of Homonuclear Diatomic Molecules: A Case Study of H₂. University Chemistry, 2024, 39(7): 386-393. doi: 10.3866/PKU.DXHX202310102
17. [17]
  Xinyu Zhu , Meili Pang . Application of Functional Group Addition Strategy in Organic Synthesis. University Chemistry, 2024, 39(3): 218-230. doi: 10.3866/PKU.DXHX202308106
18. [18]
  Laiying Zhang , Yinghuan Wu , Yazi Yu , Yecheng Xu , Haojie Zhang , Weitai Wu . Innovation and Practice of Polymer Chemistry Experiment Teaching for Non-Polymer Major Students of Chemistry: Taking the Synthesis, Solution Property, Optical Performance and Application of Thermo-Sensitive Polymers as an Example. University Chemistry, 2024, 39(4): 213-220. doi: 10.3866/PKU.DXHX202310126
19. [19]
  Xiaxue Chen , Yuxuan Yang , Ruolin Yang , Yizhu Wang , Hongyun Liu . Adjustable Polychromatic Fluorescence: Investigating the Photoluminescent Properties of Copper Nanoclusters. University Chemistry, 2024, 39(9): 328-337. doi: 10.3866/PKU.DXHX202308019
20. [20]
  Yanting HUANG , Hua XIANG , Mei PAN . Construction and application of multi-component systems based on luminous copper nanoclusters. Chinese Journal of Inorganic Chemistry, 2024, 40(11): 2075-2090. doi: 10.11862/CJIC.20240196

Get Citation

PDF

XML

Metrics

PDF Downloads(1350)
Abstract views(2735)
HTML views(6)

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

First-Principles Investigation on the Interaction of Aun(n=2-9) Clusters with Ethanol

Metrics

通讯作者: 陈斌, bchen63@163.com

First-Principles Investigation on the Interaction of Au_n(n=2-9) Clusters with Ethanol