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The Surface Reactivity and Electronic Properties of Small Hydrogenation Fullerene Cages

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DOI: 10.4236/jsemat.2015.53018    4,306 Downloads   4,701 Views   Citations
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Density functional theory calculations within the G03W package, with B3LYP exchange functional and applying basis set 6 - 31 G (d,p) are performed. The surface reactivity and electronic properties of endo-hydrogenation and exo-hydrogenation fullerene cages are studied. It is found that the surface reactivity of mono-hydrogenation fullerene cages is larger than the surface reactivity of un-hydrogenation fullerene cages and the later is larger than the fully hydrogenation fullerene cages. In addition, the calculations show that the endo-hydrogenation fullerene cages possess the same band gaps as the un-hydrogenation fullerene cages, however, the exo-hydrogenation is reduced the band gaps of the un-hydrogenated fullerene cages form ~7 eV to ~5 eV.

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El-Barbary, A. (2015) The Surface Reactivity and Electronic Properties of Small Hydrogenation Fullerene Cages. Journal of Surface Engineered Materials and Advanced Technology, 5, 162-168. doi: 10.4236/jsemat.2015.53018.


[1] Kroto, H.W., Heath, J.R., O’Brien, S.C., Curl, R.F. and Smalley, R.E. (1985) C60: Buckminsterfullerene. Nature, 318, 162-163.
[2] Kronholm, D. and Hummelen, J.C. (2007) Fullerene-Based n-Type Semiconductors in Organic Electronics. Material Matters, 2, 16-19.
[3] Xiao, L., Takada, H., Maeda, K., Haramoto, M. and Miwa, N. (2005) Antioxidant Effects of Water-Soluble Fullerene Derivatives against Ultraviolet Ray or Peroxylipid through Their Action of Scavenging the Reactive Oxygen Species in Human Skin Keratinocytes. Biomedicine Pharmacotherapy, 59, 351-358.
[4] Tagmatarchis, N. and Shinohara, H. (2001) Fullerenes in Medicinal Chemistry and Their Biological Applications. Mini-Reviews in Medicinal Chemistry, 1, 339-348.
[5] Gill, G. and Gill, P. (2009) The Nature of the Hydrogen Bond—Outline of a Comprehensive Hydrogen Bond Theory. Oxford University Press.
[6] Desiraju, G.R. and Steiner, T. (1999) The Weak Hydrogen Bond in Structural Chemistry and Biology. Oxford University Press Inc., New York.
[7] Jeffrey, G.A. and Saenger, W. (1991) Hydrogen Bonding in Biological Structures. Springer-Verlag, Berlin.
[8] Jeffrey, G.A. (1997) An Introduction to Hydrogen Bonding. Oxford University Press, New York.
[9] Grabowski, S.J. (2011) What Is the Covalency of Hydrogen Bonding? Chemical Reviews, 111, 2597.
[10] Grabowski, S.J. (2006) Hydrogen Bonding—New Insight. Springer, New York.
[11] Desiraju, G.R. (1989) Crystal Engineering. The Design of Organic Solids, Elsevier, Amsterdam.
[12] Briggs, J.B., Montgomery, M.N., Silva, L. and Miller, G.P. (2005) Facile, Scalable, Regioselective Synthesis of C3v C60H18 Using Organic Polyamines. Organic Letters, 7, 5553-5555.
[13] Kintigh, J., Briggs, J., Letourneau, K. and Miller, G.P. (2007) Fulleranes Produced via Efficient Polyamine Hydrogenation of [60]Fullerene, [70]Fullerene and Giant Fullerenes. Journal of Materials Chemistry, 17, 4647-4651.
[14] Zerenturk, A. and Berbe, S. (2012) Hydrogen Migration on the C60 Fullerene. Solid State Communications, 152, 1522- 1525.
[15] Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Zakrzewski, V.G., Montgomery, J.A., Stratmann, R.E., Burant, J.C., Dapprich, S., Millam, J.M., Daniels, A.D., Kudin, K.N., Strain, M.C., Farkas, O., Tomasi, J., Barone, V., Cossi, M., Cammi, R., Mennucci, B., Pomelli, C., Adamo, C., Clifford, S., Ochterski, J., Petersson, G.A., Ayala, P.Y., Cui, Q., Morokuma, K., Malick, D.K., Rabuck, A.D., Raghavachari, K., Foresman, J.B., Cioslowski, J., Ortiz, J.V., Stefanov, B.B., Liu, G., Liashenko, A., Piskorz, P., Komaromi, I., Gomperts, R., Martin, R.L., Fox, D.J., Keith, T., Al-Lamham, M.A., Peng, C.Y., Nanayakkara, A., Gonzalez, C., Challacombe, M., Gill, P.M.W., Johnson, B.G., Chen, W., Wong, M.W., Andres, J.L., Head-Gordon, M., Replogle, E.S. and Pople, J.A., Gaussian 2004 (Inc., Wallingford CT).
[16] EL-Barbary, A.A., Lebda, H.I. and Kamel, M.A. (2009) The High Conductivity of Defect Fullerene C40 Cage. Computational Materials Science, 46, 128-132.
[17] El-Barbary, A.A., Eid, Kh.M., Kamel, M.A. and Hassan, M.M. (2013) Band Gap Engineering in Short Heteronanotube Segments via Monovacancy Defects. Computational Materials Science, 69, 87-94.
[18] EL-Barbary, A.A., Ismail, G.H. and Babeer, A.M. (2013) Effect of Monovacancy Defects on Adsorbing of CO, CO2, NO and NO2 on Carbon Nanotubes: First Principle Calculations. Journal of Surface Engineered Materials and Advanced Technology, 3, 287-294.
[19] Hindi, A. and EL-Barbary, A.A. (2015) Hydrogen Binding Energy of Halogenated C40 Cage: An Intermediate between Physisorption and Chemisorption. Journal of Molecular Structure, 1080, 169-175.
[20] EL-Barbary, A.A. (2015) 1H and 13C NMR Chemical Shift Investigations of Hydrogenated Small Fullerene Cages Cn, CnH, CnHn and CnHn+1: n = 20, 40, 58, 60. Journal of Molecular Structure, 1097, 76-86.
[21] EL-Barbary, A.A., Eid, Kh.M., Kamel, M.A., Osman, H.M. and Ismail, G.H. (2014) Effect of Tubular Chiralities and Diameters of Single Carbon Nanotubes on Gas Sensing Behavior: A DFT Analysis. Journal of Surface Engineered Materials and Advanced Technology, 4, 66-74.
[22] Becke, A.D. (1993) Density-Functional Thermochemistry. III. The Role of Exact Exchange. The Journal of Chemical Physics, 98, 5648.
[23] Becke, A.D. (1998) Density-Functional Exchange-Energy Approximation with Correct Asymptotic Behavior. Physical Review A, 38, 3098-3100.
[24] Chang, H., Lee, J.D., Lee, S.M. and Lee, Y.H. (2001) Adsorption of NH3 and NO2 Molecules on Carbon Nanotubes. Applied Physics Letters, 79, 3863.
[25] Kotz, J.C., Treichel, P. and Weaver, G.C. (2006) Chemistry and Chemical Reactivity. Thomson Brooks/Cole.
[26] Fay, M.M. (2004) Chemistry Fourth Edition. Pearson Education, Upper Saddle River.
[27] Lin, X., Champness, N.R. and Schrder, M. (2010) Hydrogen, Methane and Carbon Dioxide Adsorption in Metal-Or- ganic Framework Materials. Topics in Current Chemistry, 293, 35-76.

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