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]
  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
2. [2]
  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
3. [3]
  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
4. [4]
  Yupeng TANG , Haiying YANG , Fan JIN , Nan LI . Hydrogen storage properties of C₆S₆Li₆: A density functional theory study. Chinese Journal of Inorganic Chemistry, 2025, 41(9): 1827-1839. doi: 10.11862/CJIC.20240460
5. [5]
  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
6. [6]
  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
7. [7]
  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
8. [8]
  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
9. [9]
  Zhengkun QIN , Zicong PAN , Hui TIAN , Wanyi ZHANG , Mingxing SONG . A series of iridium(Ⅲ) complexes with fluorophenyl isoquinoline ligand and low-efficiency roll-off properties: A density functional theory study. Chinese Journal of Inorganic Chemistry, 2025, 41(6): 1235-1244. doi: 10.11862/CJIC.20240429
10. [10]
  Tongqi Ye , Yanqing Wang , Qi Wang , Huaiping Cong , Xianghua Kong , Yuewen Ye . Reform of Classical Thermodynamics Curriculum from the Perspective of Computational Chemistry. University Chemistry, 2025, 40(7): 387-392. doi: 10.12461/PKU.DXHX202409128
11. [11]
  Wei Sun , Yongjing Wang , Kun Xiang , Saishuai Bai , Haitao Wang , Jing Zou , Arramel , Jizhou Jiang . CoP Decorated on Ti₃C₂T_x MXene Nanocomposites as Robust Electrocatalyst for Hydrogen Evolution Reaction. Acta Physico-Chimica Sinica, 2024, 40(8): 2308015-0. doi: 10.3866/PKU.WHXB202308015
12. [12]
  Xiaochen Zhang , Fei Yu , Jie Ma . Cutting-Edge Applications of Multi-Angle Numerical Simulations for Capacitive Deionization. Acta Physico-Chimica Sinica, 2024, 40(11): 2311026-0. doi: 10.3866/PKU.WHXB202311026
13. [13]
  Xinwan Zhao , Yue Cao , Minjun Lei , Zhiliang Jin , Tsubaki Noritatsu . Constructing S-scheme heterojunctions by integrating covalent organic frameworks with transition metal sulfides for efficient noble-metal-free photocatalytic hydrogen evolution. Acta Physico-Chimica Sinica, 2025, 41(12): 100152-0. doi: 10.1016/j.actphy.2025.100152
14. [14]
  Yuai Duan , Xuanyu Gan , Yao Fu , Yingjie Cao , Hongliang Han , Zhanfang Ma . Application and Innovative Design of Digital Technology in the Preparation Experiment of Cis(Trans)-Diglycine Copper Complexes. University Chemistry, 2026, 41(1): 373-381. doi: 10.12461/PKU.DXHX202504048
15. [15]
  Haifeng ZHENG , Xingzhe GUO , Yunwei WEI , Xinfang WANG , Huimin QI , Yuting YAN , Jie ZHANG , Bingwen LI . Post-synthetic modification strategy to construct Co-MOF composites for boosting oxygen evolution reaction activity. Chinese Journal of Inorganic Chemistry, 2026, 42(1): 193-202. doi: 10.11862/CJIC.20250029
16. [16]
  Chenxu Gong , Weizhen Wang , Ruiying Zhang , Wenfeng Wang , Yuanming Li , Yaofeng Yuan , Keyin Ye . Computational Chemistry-Assisted Organic Structure Analysis (CCAOSA): A Case Study of Propeller-Shaped Hexabenzotriphenylene. University Chemistry, 2026, 41(4): 438-446. doi: 10.12461/PKU.DXHX202503076
17. [17]
  Shuangshuang Mao , Juhua Luo , Bingjie Han , Jiahuan Shi , Yujia Gu . Covalent organic framework-derived Fe₃C/NC/TiO₂ heterostructures for high-performance electromagnetic wave absorption. Acta Physico-Chimica Sinica, 2026, 42(7): 100290-. doi: 10.1016/j.actphy.2026.100290
18. [18]
  Yinhu YU , Yupeng TANG , Guilin WANG , Haiying YANG , Nan LI . Computational study of TM₈B₆ (TM=Ni, Pd) as reversible hydrogen storage materials. Chinese Journal of Inorganic Chemistry, 2026, 42(6): 1321-1336. doi: 10.11862/CJIC.20250333
19. [19]
  Hao Wu , Fengqi Li , Xinwei Shi , Haifeng Bian , Qing Zhou , Shunshun Jia , Yujie Ma , Jian Gu , Jingzi Zhang , Shuijian He , Xiangkang Meng . Machine-learning guides discovery of multi-principal element alloys as electrocatalyst for hydrogen evolution reaction. Acta Physico-Chimica Sinica, 2026, 42(8): 100227-0. doi: 10.1016/j.actphy.2025.100227
20. [20]
  Weiheng Liu , Juhua Luo , Jiahuan Shi , Di Lan , Shuangshuang Mao , Yu Xie . Honeycomb-like BiCo@NC composites derived from bimetallic organic frameworks for high-efficiency electromagnetic wave absorption. Acta Physico-Chimica Sinica, 2026, 42(8): 100313-0. doi: 10.1016/j.actphy.2026.100313

Get Citation

PDF

XML

Metrics

PDF Downloads(1350)
Abstract views(3126)
HTML views(26)

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