We have investigated the stability, geometrical structure, electronic properties and vibrational spectra of different isomers of hydroxylate (5, 0) zigzag carbon nanotube (CNT) with 60 C atoms and 10 hydrogen (C60H10) by using all-electron density-functional-theory (DFT) methods. Stable arrangements of these molecules were found by means of full geometry optimizations using B3LYP/6-31G(d) level of theory. From symmetrical point of view, four isomers of HO-C60H10 are possible when -OH bonds to the surface. We observed that the molecular properties strongly depend on the position of bonded hydroxyl group on the surface of CNT.
References
[1]
McEuen, P.L., Fuhrer, M.S. and Park, H. (2002) Single-Walled Carbon Nanotube Electronics. IEEE Transactions on Nanotechnology, 1, 78-85.
https://doi.org/10.1109/TNANO.2002.1005429
[2]
Baughman, R.H., Zakhidov, A.A. and de Heer, W.A. (2002) Carbon Nanotubes—The Route toward Applications. Science, 297, 787-792.
http://www.sciencemag.org/content/297/5582/787.abstract
https://doi.org/10.1126/science.1060928
[3]
Nigrovski, B., Scholz, P., Krech, T., Qui, N.V., Pollok, K., Keller, T. and Ondruschka, B. (2009) The Influence of Microwave Heating on the Texture and Catalytic Properties of Oxidized Multi-Walled Carbon Nanotubes. Catalysis Communications, 10, 1473-1477.
http://www.sciencedirect.com/science/article/pii/S1566736709001228
https://doi.org/10.1016/j.catcom.2009.03.023
[4]
Qui, N.V., Scholz, P., Krech, T., Keller, T.F., Pollok, K. and Ondruschka, B. (2011) Multiwalled Carbon Nanotubes Oxidized by UV/H2O2 as Catalyst for Oxidative Dehydrogenation of Ethylbenzene. Catalysis Communications, 12, 464-469.
http://www.sciencedirect.com/science/article/pii/S1566736710003511
https://doi.org/10.1016/j.catcom.2010.11.007
[5]
Zhou, C., Kumar, S., Doyle, C.D. and Tour, J.M. (2005) Functionalized Single Wall Carbon Nanotubes Treated with Pyrrole for Electrochemical Supercapacitor Membranes. Chemistry of Materials, 17, 1997-2002. https://doi.org/10.1021/cm047882b
[6]
Terrones, M., Ajayan, P.M., Banhart, F., Blase, X., Carroll, D.L., Charlier, J.C., Czerw, R., Foley, B., Grobert, N., Kamalakaran, R., Kohler-Redlich, P., Rühle, M., Seeger, T. and Terrones, H. (2002) N-Doping and Coalescence of Carbon Nanotubes: Synthesis and Electronic Properties. Applied Physics A, 74, 355-361. https://doi.org/10.1007/s003390201278
[7]
Kamalian, M., Jalili, Y.S. and Abbasi, A. (2015) Density Functional Theory Calculations of the Carbon Nanotube Based P-N Junction by Substitution of Carbon Atoms with B, N, Ge and Sn. Indian Journal of Physics, 89, 663-669. https://doi.org/10.1007/s12648-014-0631-2
[8]
Yue, L., Li, W., Sun, F., Zhao, L. and Xing, L. (2010) Highly Hydroxylated Carbon Fibres as Electrode Materials of All-Vanadium Redox Flow Battery. Carbon, 48, 3079-3090.
http://www.sciencedirect.com/science/article/pii/S0008622310003118
https://doi.org/10.1016/j.carbon.2010.04.044
[9]
Riggs, J.E., Guo, Z., Carroll, D.L. and Sun, Y.-P. (2000) Strong Luminescence of Solubilized Carbon Nanotubes. Journal of the American Chemical Society, 122, 5879-5880.
http://pubs.acs.org/doi/pdf/10.1021/ja9942282
https://doi.org/10.1021/ja9942282
[10]
Sinha, N., Ma, J. and Yeow, J.T. (2006) Carbon Nanotube-Based Sensors. Journal of Nanoscience and Nanotechnology, 6, 573-590. https://doi.org/10.1166/jnn.2006.121
[11]
Fu, K., Huang, W., Lin, Y., Riddle, L.A., Carroll, D.L. and Sun, Y.-P. (2001) Defunctionalization of Functionalized Carbon Nanotubes. Nano Letters, 1, 439-441.
https://doi.org/10.1021/nl010040g
[12]
Tseng, C.-H., Wang, C.-C. and Chen, C.-Y. (2007) Functionalizing Carbon Nanotubes by Plasma Modification for the Preparation of Covalent-Integrated Epoxy Composites. Chemistry of Materials, 19, 308-315. https://doi.org/10.1021/cm062277p
[13]
Shen, W., Wang, H., Guan, R. and Li, Z. (2008) Surface Modification of Activated Carbon Fiber and Its Adsorption for Vitamin B1 and Folic Acid. Colloids and Surfaces A, 331, 263-267. https://doi.org/10.1016/j.colsurfa.2008.08.017
[14]
Sun, Y.-P., Huang, W., Lin, Y., Fu, K., Kitaygorodskiy, A., Riddle, L.A., Yu, Y.J. and Carroll, D.L. (2001) Soluble Dendron-Functionalized Carbon Nanotubes: Preparation, Characterization, and Properties. Chemistry of Materials, 13, 2864-2869.
https://doi.org/10.1021/cm010069l
[15]
Yang, D., Guo, G., Hu, J., Wang, C. and Jiang, D. (2008) Hydrothermal Treatment to Prepare Hydroxyl Group Modified Multi-Walled Carbon Nanotubes. Journal of Materials Chemistry, 18, 350-354. https://doi.org/10.1039/B713467C
[16]
Khare, B.N., Meyyappan, M., Cassell, A.M., Nguyen, C.V. and Han, J. (2002) Functionalization of Carbon Nanotubes Using Atomic Hydrogen from a Glow Discharge. Nano Letters, 2, 73-77. http://pubs.acs.org/doi/abs/10.1021/nl015646j
https://doi.org/10.1021/nl015646j
Shimou, C., Guozhong, W. and Daoyong, C. (2006) An Easy Approach to Hydroxyethylated SWNTs and the High Thermal Stability of the Inner Grafted Hydroxyethyl Groups. Nanotechnology, 17, 2368. http://stacks.iop.org/0957-4484/17/i=9/a=048
https://doi.org/10.1088/0957-4484/17/9/048
[19]
Tian, R., Wang, X., Li, M., Hu, H., Chen, R., Liu, F., Zheng, H. and Wan, L. (2008) An Efficient Route to Functionalize Singe-Walled Carbon Nanotubes Using Alcohols. Applied Surface Science, 255, 3294-3299.
http://www.sciencedirect.com/science/article/pii/S0169433208020345
https://doi.org/10.1016/j.apsusc.2008.09.040
[20]
López-Oyama, A., Silva-Molina, R., Ruíz-García, J., Gámez-Corrales, R. and Guirado-López, R. (2014) Structure, Electronic Properties, and Aggregation Behavior of Hydroxylated Carbon Nanotubes. Journal of Chemical Physics, 141, 174703.
https://doi.org/10.1063/1.4900546
[21]
Chelmecka, E., Pasterny, K., Kupka, T. and Stobiński, L. (2010) Density Functional Theory Studies of OH-Modified Open-Ended Single-Wall Zigzag Carbon Nanotubes (SWCNTs). Journal of Molecular Structure, 948, 93-98.
https://doi.org/10.1016/j.theochem.2010.02.026
[22]
Becke, A.D. (1993) Density-Functional Thermochemistry. III. The Role of Exact Exchange. Journal of Chemical Physics, 98, 5648-5652.
http://scitation.aip.org/content/aip/journal/jcp/98/7/10.1063/1.464913
https://doi.org/10.1063/1.464913
[23]
Frisch, A. and Frisch, M.J. (2003) Gaussian 03 Pocket Reference, Gaussian, Incorporated, 2003.
