Effect of the adsorption of oxygen on electronic structures and geometrical parameters of armchair single-wall carbon nanotubes: A density functional study

Journal of Colloid and Interface Science

Volumn 336, Issue 1, 2009, Pages 1-12

  Rafati, Amir Abbas ^a   Hashemianzadeh, Seyed Majid ^b   Nojini, Zabiollah Bolboli ^a  

^a BU ALI SINA UNIVERSITY   (Iran)

^b IRAN UNIVERSITY OF SCIENCE AND TECHNOLOGY   (Iran)

Author keywords

Armchair carbon nanotubes (SWCNTs); Atomic and molecular oxygen; Chemisorption; Density functional theory (DFT); Physisorption

Indexed keywords

A-DENSITY; ADSORPTION ENERGIES; ARMCHAIR CARBON NANOTUBES (SWCNTS); ATOMIC AND MOLECULAR OXYGEN; ATOMIC OXYGEN; CARBON ATOMS; DENSITY FUNCTIONAL THEORY (DFT); ELECTRONIC CHEMICAL POTENTIAL; EQUILIBRIUM GEOMETRIES; GEOMETRICAL PARAMETERS; GLOBAL INDEX; MOLECULAR OXYGEN ADSORPTION; OUTER SURFACE; OXYGEN ATOM; OXYGEN MOLECULE; PHYSISORBED; SHORT RANGE INTERACTIONS; SINGLE-WALL CARBON NANOTUBES; TUBE DIAMETERS;

ATOMS; CHEMISORPTION; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; GAS ADSORPTION; GEOMETRY; MOLECULAR OXYGEN; MOLECULES; PHYSISORPTION; PROBABILITY DENSITY FUNCTION; SINGLE-WALLED CARBON NANOTUBES (SWCN); SURFACE STRUCTURE; TUBES (COMPONENTS);

CARBON NANOTUBES;

CARBON NANOTUBE; EPOXIDE; OXYGEN;

ARTICLE; ATOMIC ABSORPTION; CHEMICAL STRUCTURE; DENSITY FUNCTIONAL THEORY; PRIORITY JOURNAL;

EID: 67349228522     PISSN: 00219797     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jcis.2009.03.021     Document Type: Article

References (51)

1. Iijima S. Nature 345 (1991) 56
2. Derycke V., Martel R., Appenzeller J., and Avouris Ph. Appl. Phys. Lett. 80 (2002) 2773
3. Liu C., Fan Y.Y., Liu M., Cong H.T., Cheng H.M., and Dressel-haus M.S. Science 286 (1999) 1127
4. Rawat D.S., Calbi M.M., and Migone A.D. J. Phys. Chem. C 111 (2007) 12980
5. Zhao J., Buldum A., Han J., and Lu J.P. Nanotechnology 13 (2002) 195
6. Gordillo M.C. Phys. Rev. B 76 (2007) 115402
7. Choi Y.S., Park K.A., Kim C., and Lee Y.H. J. Am. Chem. Soc. 126 (2004) 9433
8. Byl O., Kondratyuk P., Forth S.T., FitzGerald S.A., Chen L., Johnson J.K., and Yates Jr. J.T. J. Am. Chem. Soc. 125 (2003) 5889
9. Woods L.M., Badescu S.C., and Reinecke T.L. Phys. Rev. B 75 (2007) 155415
10. Mavrandonakis A., Farantos S.C., and Froudakis G.E. J. Phys. Chem. B 110 (2006) 6048
11. Gomez B., and Martinez-Magadan J.M. J. Phys. Chem. B 109 (2005) 14868
12. Kar T., Pattanayak J., and Scheiner S. J. Phys. Chem. A 105 (2001) 10397
13. Khazaei M., Farajian A.A., Jeong G.H., Mizuseki H., Hirata T., Hatakeyama R., and Kawazoe Y. J. Phys. Chem. B 108 (2004) 15529
14. Udomvech A., Kerdcharoen T., and Osotchan T. Chem. Phys. Lett. 406 (2005) 161
15. Yang X., Lu Y., Ma Y., Liu Z., Du F., and Chen Y. Biotech. Lett. 29 (2007) 1775
16. Gowtham S., Scheicher R.H., Ahuja R., Pandey R., and Karna S. Phys. Rev. B 75 (2007) 033401
17. Kuznetsova A., Mawhinney D.B., Naumenko V., Yates Jr. J.T., Liu J., and Smalley R.E. Chem. Phys. Lett. 321 (2000) 292
18. Mintmire J.W., Dunlap B.I., and White C.T. Phys. Rev. Lett. 68 (1992) 631
19. Hamada N., Sawada S., and Oshiyama A. Phys. Rev. Lett. 68 (1992) 1579
20. Blase X., Benedict L.X., Shirley E.L., and Louie S.G. Phys. Rev. Lett. 57 (1994) 1878
21. Collins P.G., Bradley K., Ishigami M., and Zettl A. Science 287 (2000) 1801
22. Kong J., Franklin N.R., Zhou C., Chapline M.G., Peng S., Cho K., and Dai H. Science 287 (2000) 622
23. Moon J.M., Park Y.S., An K.H., Park G.S., and Lee Y.H. J. Phys. Chem. B 105 (2001) 5677
24. Chiang I.W., Brinson B.E., Smalley R.E., Margrave J.L., and Hauge R.H. J. Phys. Chem. B 105 (2001) 1157
25. Akdim B., Duan X., and Pachter R. Nano. Lett. 3 (2003) 1209
26. Agnihotri S., Mota J.P.B., Rostam-Abadi M., and Rood M.J. Carbon 44 (2006) 2376
27. Ihm K., Kang T.H., Lee D.H., Park S.Y., Kim K.J., Kim B., Yang J.H., and Park C.Y. Surf. Sci. 600 (2006) 3729
28. Sorescu D.C., and Jordan K.D. J. Phys. Chem. B 105 (2001) 11227
29. Ulbricht H., Moos G., and Hertel T. Phys. Rev. B 66 (2002) 075404
30. Zhang J., Loh K.P., Zheng J., Sullivan M.B., and Wu P. Phys. Rev. B 72 (2007) 245301
31. Dag S., Gulseren O., and Ciraci S. Chem. Phys. Lett. 380 (2003) 1
32. Parr R.G., and Yang W. Density Functional Theory of Atoms and Molecules (1989), Oxford University Press, New York
33. K.D. Sen, C.K. Jorgensen, in: Electronegativity, Structure and Bonding, NO. 66, Springer-Verlag, New York, 1987.
34. Pearson R.G. Chemical Hardness: Applications from Molecules to Solids (1997), Wiley-VCH Verlag GMBH, Weinheim, Germany
35. Yang W., and Parr R.G. Proc. Natl. Acad. Sci. USA 82 (1985) 6723
36. Parr R.G., and Yang W. J. Am. Chem. Soc. 106 (1984) 4049
37. Pearson R.G. Hard and Soft Acid and Bases (1973), Dowden, Hutchinson and Ross, Stroudsburg, PA
38. Pearson R.G. J. Am. Chem. Soc. 85 (1963) 3533
39. Pearson R.G. Acc. Chem. Res. 26 (1993) 250
40. Pearson R.G. J. Chem. Edu. 64 (1987) 561
41. Pearson R.G., Donnelly R.A., Levy M., and Palke W.E. J. Chem. Phys. 68 (1978) 3801
42. Parr R.G., and Pearson R.G. J. Am. Chem. Soc. 105 (1983) 7512
43. Pearson R.G., Szentpaly L., and Liu S. J. Am. Chem. Soc. 121 (1999) 1922
44. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery, J.T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H. Hratchian, J.B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, Gaussian, Inc., Pittsburgh, PA, 2003.
45. Pearson R.G. Inorg. Chem. 27 (1988) 734
46. Chattaraj P.K., and Poddar A. J. Phys. Chem. A 103 (1999) 8691
47. Dag S., Gulseren O., Yildirim T., and Ciraci S.J. Phys. Rev. B 67 (2003) 165424
48. Jhi S.H., Louie S.G., and Cohen M.L. Phys. Rev. Lett. 85 (2000) 1710
49. Rafati A.A., Hashemianzadeh S.M., and Nojini Z.B. J. Phys. Chem. C 112 (2008) 3597
50. Margulis VI.A., and Muryumin E.E. Phys. Rev. B 75 (2007) 035429
51. Chan S.P., Chen G., Gong X.G., and Liu Z. Phys. Rev. Lett. 90 (2003) 086403