Structure, Energetics and Vibrational Frequency Shifts of Water Molecules Confined Inside Single-walled Carbon Nanotubes：A DFT Study

doi:10.6023/A13121223

Acta Chimica Sinica ›› 2014, Vol. 72 ›› Issue (4): 487-494.DOI: 10.6023/A13121223 Previous Articles Next Articles

Article

受限于单壁碳纳米管中水分子结构、能量以及振动频率的密度泛函研究

王新华^a, 冯莉^a, 曹泽星^b

a 中国矿业大学化工学院徐州 221116;
b 厦门大学化学化工学院厦门 361005

投稿日期:2013-12-08 发布日期:2014-02-11
通讯作者: 冯莉 E-mail：cumthgfl@163.com; Tel.：13852488050 E-mail:cumthgfl@163.com
基金资助:
项目受国家重点基础研究发展计划（No.2012CB214901）和国家自然科学基金（No.51274197）资助.

Structure, Energetics and Vibrational Frequency Shifts of Water Molecules Confined Inside Single-walled Carbon Nanotubes：A DFT Study

Wang Xinhua^a, Feng Li^a, Cao Zexing^b

a School of Chemical Engineering and Technology, China University of Mining and Technology, Xuzhou 221116;
b College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China

Received:2013-12-08 Published:2014-02-11
Supported by:
Project supported by the National Basic Research Program of China (No. 2012CB214901) and the National Natural Science Foundation of China (No. 51274197).

The study of confined water molecules has attracted much attention because of their fascinating properties. In the present work, small water clusters (H₂O)_n_=3～6 encapsulated in different diameter of single-walled carbon nanotubes (SWCNT) were investigated using density functional theory (DFT). The DFT-based M06-2X method along with mixed basis sets (6-311+G(d, p)//6-31+G(d)) was employed in all calculations for structure, interaction energy, charge transfer and vibrational frequency. The results indicate that as compared to water molecules in vacuum, the geometries of confined water molecules changed significantly due to the confinement effect of carbon nanotubes, for example, the (H₂O)₆ cluster can form chain-like configuration via hydrogen bond. The tube-water interaction energy decreased with the increase of the nanotubes diameter, while the hydrogen bond energy between water molecules changes slightly. Vibrational analysis reveals the red shift of the majority of the O—H stretching modes inside SWCNT compared to vacuum vibrational frequencies due to the tube-water interaction. The Bader's theory of atoms in molecule (AIM theory) has been used to characterize the tube-water interactions. Electron density ρ that reflects the strength of a bond has been used to explain the phenomenon of the red shift. The AIM analysis suggests that the red shift of O—H vibrational frequencies for confined water molecules should be attributed to the decrease of the electron density ρ. This fact demonstrates that the tube-water interaction is not a simple effect of geometry confinement, but weak electronic interaction between the molecular orbital of the confined water molecules and the delocalized π electrons from carbon nanotube. It mainly includes the H…π hydrogen bond interaction and O…π orbital interaction, resulting in a slight charge transfer from water molecules to SWCNT. Therefore, when constructing carbon nanotube devices, one should not ignore the existence of water molecules. We hope that our results can provide a guidance to the understanding of the behavior of water molecules encapsulated inside nanoscale environment.

Key words: density functional theory, single-walled carbon nanotubes, water clusters, red-shifted hydrogen bond, AIM theory

Cite this article

Wang Xinhua, Feng Li, Cao Zexing. Structure, Energetics and Vibrational Frequency Shifts of Water Molecules Confined Inside Single-walled Carbon Nanotubes：A DFT Study[J]. Acta Chimica Sinica, 2014, 72(4): 487-494.

Export EndNote|Reference Manager|ProCite|BibTeX|RefWorks

share this article

References

[1] Agre, P.; Lee, M. D.; Devidas, S.; Guggino, W. B. Science 1997, 275, 1490.

[2] Kolesnikov, A. I.; Zanotti, J. M.; Loong, C. K.; Thiyagarajan, P.; Moravsky, A. P.; Loutfy, R. O.; Burnham, C. J. Phys. Rev. Lett. 2004, 93, 035503-1.

[3] Mann, D. J.; Halls, M. D. Phys. Rev. Lett. 2003, 90, 195503.

[4] Hummer, G.; Rasaiah, J. C.; Noworyta, J. P. Nature 2001, 414, 188.

[5] Koga, K.; Gao, G. T.; Tanaka, H.; Zeng, X. C. Nature 2001, 412, 802.

[6] Naguib, N.; Ye, H. H.; Gogotsi, Y.; Yazicioglu, A. G.; Megaridis, C. M.; Yoshimura, M. Nano Lett. 2004, 4, 2237.

[7] Byl, O.; Liu, J.-C.; Wang, Y.; Yim, W.-L.; Johnson, J. K.; Yates, J. T. J. Am. Chem. Soc. 2006, 128, 12090.

[8] Mao, Z.; Sinnott, S. B. J. Phys. Chem. B 2001, 105, 6916.

[9] Alexiadis, A.; Kassinos, S. Chem. Rev. 2008, 108, 5014.

[10] Waghe, A.; Rasaiah, J. C.; Hummer, G. J. Chem. Phys. 2002, 117, 10789.

[11] Holt, J. K.; Park, H. G.; Wang, Y. M.; Stadermann, M.; Artyukhin, A. B.; Grigoropoulos, C. P.; Noy, A.; Bakajin, O. Science 2006, 312, 1034.

[12] Hanasaki, I.; Nakatani, A. J. Chem. Phys. 2006, 124, 174714.

[13] Mukherjee, B.; Maiti, P. K.; Dasgupta, C.; Sood, A. K. J. Chem. Phys. 2007, 126, 124704-8.

[14] Walther, J. H.; Jaffe, R.; Halicioglu, T.; Koumoutsakos, P. J. Phys. Chem. B 2001, 105, 9980.

[15] Hernández-Rojas, J.; Calvo, F.; Bretón, J.; Gomez Llorente, J. M. J. Phys. Chem. C 2012, 116, 17019.

[16] Wang, J.; Zhu, Y.; Zhou, J.; Lu, X.-H. Acta Chim. Sinica 2003, 61, 1891. (王俊, 朱宇, 周健, 陆小华, 化学学报, 2003, 61, 1891.)

[17] Shao, Q.; Huang, L.-L.; Lu, X.-H.; Lv, L.-H.; Zhu, Y.-D.; Shen, W.-F. Acta Chim. Sinica 2007, 65, 2217. (邵庆, 黄亮亮, 陆小华, 吕玲红, 朱育丹, 沈文枫, 化学学报, 2007, 65, 2217.)

[18] Fan, B.-B.; Wang, L.-N.; Wen, H.-J.; Guan, L.; Wang, H.-L.; Zhang, R. Acta Phys. Sin. 2011, 60(1), 012101. (范冰冰, 王利娜, 温合静, 关莉, 王海龙, 张锐, 物理学报, 2011, 60(1), 012101.)

[19] Wang, L.; Zhao, J.-J.; Li, F.-Y.; Fang, H.-P.; Lu, J.-P. J. Phys. Chem. C 2009, 113, 5368.

[20] Chutia, A.; Hamada, I.; Tokuyama, M. Chem. Phys. Lett. 2012, 550, 118.

[21] Gotch, A. J.; Zwier, T. S. J. Chem. Phys. 1992, 96, 3388.

[22] Sun, T.; Wang, Y.-B. Acta Phys. Chim. Sin. 2011, 27, 2553. (孙涛, 王一波, 物理化学学报, 2011, 27, 2553.)

[23] Hohenstein, E. G.; Chill, S. T.; Sherrill, C. D. J. Chem. Theory Comput. 2008, 4, 1996.

[24] Suresh, C. H.; Mohan, N.; Vijayalakshmi, K. P.; George, R.; Mathew, J. M. J. Comput. Chem. 2009, 30, 1392.

[25] Klopper, W.; Van Duijneveldt-Van De Rijdt, J. G. C. M.; Van Duijneveldt, F. B. Phys. Chem. Chem. Phys. 2000, 2, 2227.

[26] Yang, R.; Hilder, T. A.; Chung, S.-H.; Rendell, A. J. Phys. Chem. C 2011, 115, 17255.

[27] Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; et al. Gaussian 09, revision A.1, Gaussian, Inc., Wallingford, CT, 2009.

[28] Xu, S.; Irle, S.; Musaev, D. G.; Lin, M.-C. J. Phys. Chem. A 2005, 109, 9563.

[29] Lin, C.-S.; Zhang, R.-Q.; Lee, S.-T.; Elstner, M.; Frauenheim, T.; Wan, L.-J. J. Phys. Chem. B 2005, 109, 14183.

[30] Shameema, O.; Ramachandran, C. N.; Sathyamurthy, N. J. Phys. Chem. A 2005, 110, 2.

[31] Bader, R. F. W. Chem. Rev. 1991, 91, 893.

[32] Lipkowski, P.; Grabowski, S. J.; Robinson, T. L.; Leszczynski, J. J. Phys. Chem. A 2004, 108, 10865.

[33] McKean, D. C. Chem. Soc. Rev. 1978, 7, 399.

[34] Zhou, P.-P.; Qiu, W.-Y. J. Phys. Chem. A 2009, 113, 10306.

受限于单壁碳纳米管中水分子结构、能量以及振动频率的密度泛函研究

Structure, Energetics and Vibrational Frequency Shifts of Water Molecules Confined Inside Single-walled Carbon Nanotubes：A DFT Study

PDF

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Recommended Articles

Metrics

Comments

[1]	Guanglong Huang, Xiao-Song Xue. Computational Study on the Mechanism of Chen’s Reagent as Trifluoromethyl Source [J]. Acta Chimica Sinica, 2024, 82(2): 132-137.
[2]	Xuefeng Liang, Jian Jing, Xin Feng, Yongze Zhao, Xinyuan Tang, Yan He, Lisheng Zhang, Huifang Li. Electronic Structure of Covalent Organic Frameworks COF66 and COF366: from Monomers to Two-Dimensional Framework [J]. Acta Chimica Sinica, 2023, 81(7): 717-724.
[3]	Lei Yang, Jiaoyang Ge, Fangli Wang, Wangyang Wu, Zongxiang Zheng, Hongtao Cao, Zhou Wang, Xueqin Ran, Linhai Xie. A Theoretical Study on the Effective Reduction of Internal Reorganization Energy Based on the Macrocyclic Structure of Fluorene [J]. Acta Chimica Sinica, 2023, 81(6): 613-619.
[4]	Jie Yang, Lin Ling, Yuxue Li, Long Lu. Density Functional Theory Study on Thermal Decomposition Mechanisms of Ammonium Perchlorate [J]. Acta Chimica Sinica, 2023, 81(4): 328-337.
[5]	Shaoqin Zhang, Meiqing Li, Zhongjun Zhou, Zexing Qu. Theoretical Study on the Multiple Resonance Thermally Activated Delayed Fluorescence Process [J]. Acta Chimica Sinica, 2023, 81(2): 124-130.
[6]	Jinjing Liu, Na Yang, Li Li, Zidong Wei. Theoretical Study on the Regulation of Oxygen Reduction Mechanism by Modulating the Spatial Structure of Active Sites on Platinum^★ [J]. Acta Chimica Sinica, 2023, 81(11): 1478-1485.
[7]	Xuefei Luan, Congzhi Wang, Liangshu Xia, Weiqun Shi. Theoretical Studies on the Interaction of Uranyl with Carboxylic Acids and Oxime Ligands [J]. Acta Chimica Sinica, 2022, 80(6): 708-713.
[8]	Luocong Wang, Zhewei Li, Caiwei Yue, Peihuan Zhang, Ming Lei, Min Pu. Theoretical Study on the Isomerization Mechanism of Azobenzene Derivatives under Electric Field [J]. Acta Chimica Sinica, 2022, 80(6): 781-787.
[9]	Wenchao Bi, Linfeng Zhang, Jian Chen, Ruixue Tian, Hao Huang, Man Yao. Lithiation Mechanism and Performance of Monoclinic ZnP₂ Anode Materials [J]. Acta Chimica Sinica, 2022, 80(6): 756-764.
[10]	Yinghui Wang, Simin Wei, Jinwei Duan, Kang Wang. Mechanism of Silyl Enol Ethers Hydrogenation Catalysed by Frustrated Lewis Pairs: A Theoretical Study [J]. Acta Chimica Sinica, 2021, 79(9): 1164-1172.
[11]	Qingmin Man, Zunyun Fu, Tiantian Liu, Mingyue Zheng, Hualiang Jiang. DFT Mechanism of Cu Catalyzed Coupling Reaction to Alkyl Aryl Ethers [J]. Acta Chimica Sinica, 2021, 79(7): 948-952.
[12]	Yan Wang, Yingqi Tian, Zhong Jin, Bingbing Suo. Hartree-Fock and Density Functional Calculations on Graphics Processing Unit [J]. Acta Chimica Sinica, 2021, 79(5): 653-657.
[13]	Yu Mohan, Cheng Yuanyuan, Liu Yajun. Mechanistic Study of Oxygenation Reaction in Firefly Bioluminescence [J]. Acta Chimica Sinica, 2020, 78(9): 989-993.
[14]	Lu Xiaoqing, Cao Shoufu, Wei Xiaofei, Li Shaoren, Wei Shuxian. Investigation on Oxygen Reduction Reaction Mechanism on S Doped Fe-NC lsolated Single Atoms Catalyst [J]. Acta Chimica Sinica, 2020, 78(9): 1001-1006.
[15]	Yang Zhice, Tian Jianan, Cai Hongxue, Li Li, Pan Qingjiang. Theoretical Probe for Tris(aryloxide)arene Complexed Low-valent Actinide Ions and Their Structural/Redox Properties [J]. Acta Chimica Sinica, 2020, 78(10): 1096-1101.