ncluding pristine CNT are shown in Figure 3. This figure and the data of the strongest vibrational modes represented in Table 3 reveal that IR vibrational frequencies do not depend too much on the positions on the surface of CNT. Onlysmall shifts are seen in the O-H stretching andbending vibrational modes. The higher O-H vibrational frequency belongs to the structure A where it is the most stable structure among A-D structures. Other vibrational frequencies such as C=C stretching and bending modes do not strongly depend on the position of hydroxyl group on the surface. However, the intensities of some of these modes do depend on the position of hydroxyl group, as the dipole moments and the polarization of normal modes are not equivalent for all these structures.

4. Conclusion

In this study, the structure of different hydroxylated CNTs has been studied using

Figure 3. IR spectra of structure A-D and the CNT obtained using UB3LYP/6-31G(d) theory level. Dominated number relate to the vibrational frequencies of O-H and C-H stretching modes. The notation ν is used for stretching and δ for bending vibrational normal modes.

Table 3. The strongest vibrational mode of structure A-D and the pristine structure in cm−1. The notation ν is used for stretching and δ for bending vibrational normal modes. δ(C-H) represents the bending vibrational model of C-H groups which vibrate in perpendicular to the longitude side of CNT. * represents the most intensive frequency among the frequencies in the mentioned ranges.

UB3LYP/6-31G(d) theory level. For this purpose, a (5, 0) zigzag CNT with 60 C atoms has been used. The optimized structures of four isomers of HO-C60H10 show that the geometry and all the other molecular properties such as dipole moments, energies and the shape of frontier molecular orbitals strongly depend on the position of hydroxyl group on the surface and only one of these isomers is thermodynamically stable in STP condition. All these structure have higher band gap with respect to the pristine CNT. Thus, a hydroxylated CNT is less conductive than the pristine one.

Cite this paper
Abbasi, A. , Mostaanzadeh, H. , Safari, R. and Honarmand, E. (2017) Site Selectivity of One Hydroxyl Group Bonded on the Surface of Finite (5, 0) Zigzag Carbon Nanotube. Computational Chemistry, 5, 1-8. doi: 10.4236/cc.2017.51001.
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


[17]   Chen, J., Rao, A.M., Lyuksyutov, S., Itkis, M.E., Hamon, M.A., Hu, H., Cohn, R.W., Eklund, P.C., Colbert, D.T. and Smalley, R.E. (2001) Dissolution of Full-Length Single-Walled Carbon Nanotubes. Journal of Physical Chemistry B, 105, 2525-2528.
http://pubs.acs.org/doi/abs/10.1021/jp002596i
https://doi.org/10.1021/jp002596i


[18]   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.

 
 
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