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Adsorption properties of N2O on (6,0), (7,0), (8,0), and Al-doped (6,0) zigzag single-walled carbon nanotubes: a density functional study

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Abstract

The behavior of N2O adsorbed on the external surface of H-capped (6,0), (7,0), (8,0), and Al-doped (6,0) zigzag single-walled carbon nanotubes was studied by using density functional calculations. Geometry optimizations were carried out at the B3LYP/6-31G* level of theory using the Gaussian 03 suite of programs. We present the nature of the N2O interaction in selected sites of the nanotubes. Binding energies corresponding to adsorption of the N2O are calculated to be in the range 4–21 kJ mol−1. More efficient binding energies cannot be achieved by increasing the nanotube diameter. We also provide the effects of N2O adsorption on the electronic properties of the nanotubes.

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References

  1. Ijima S (1991) Nature 354:56

    Article  Google Scholar 

  2. Derycke V, Martel R, Appenzeller J, Avouris P (2002) Appl Phys Lett 80:2773

    Article  CAS  Google Scholar 

  3. Liu C, Fan YY, Liu M, Cong HT, Cheng HM, Dresselhaus MS (1999) Science 286:1127

    Article  CAS  Google Scholar 

  4. Zurek B, Autschbach J (2004) J Am Chem Soc 126:13079

    Article  CAS  Google Scholar 

  5. Nojeh A, Lakatos GW, Peng S, Cho K, Pease RFW (2003) Nano Lett 3:1187

    Article  CAS  Google Scholar 

  6. Zhou O, Shimoda H, Gao B, Oh SJ, Fleming L, Yue G (2002) Acc Chem Res 35:1045

    Article  CAS  Google Scholar 

  7. Zhen Y, Postma HWC, Balents L, Dekker C (1999) Nature 402:273

    Article  Google Scholar 

  8. Baughman RH, Cui C, Zakhidov AA, Iqbal Z, Barisci JN, Spinks GM, Wallace GG, Mazzoldi A, Rossi DD, Rinzler AG, Jaschinski O, Roth S, Kertesz M (1999) Science 284:1340

    Article  CAS  Google Scholar 

  9. Gao H, Kong Y, Cui D, Ozkan CS (2003) Nano Lett 3:471

    Article  CAS  Google Scholar 

  10. Rawat DS, Calbi MM, Migone AD (2007) J Phys Chem C 111:12980

    Article  CAS  Google Scholar 

  11. Zhao J, Buldum A, Han J, Lu JP (2002) Nanotechnology 13:195

    Article  CAS  Google Scholar 

  12. Gordillo MC (2007) Phys Rev B 76:115402

    Article  Google Scholar 

  13. Choi YS, Park KA, Kim C, Lee YH (2004) J Am Chem Soc 126:9433

    Article  CAS  Google Scholar 

  14. Byl O, Kondratyuk P, Forth ST, Fitzgerald SA, Chen L, Johnson JK, Yatesjr JT (2003) J Am Chem Soc 125:5889

    Article  CAS  Google Scholar 

  15. Yang X, Lu Y, Ma Y, Liu Z, Du F, Chen Y (2007) Biotech Lett 29:1775

    Article  CAS  Google Scholar 

  16. Gowtham S, Scheicher RH, Ahuja R, Pandey R, Karna S (2007) Phys Rev B 75:033401

    Article  Google Scholar 

  17. Froudakis GE, Schnell M, Muhlhaeser M, Peyerimhoff SD, Andriotis AN, Menon M, Sheetz RM (2003) Phys Rev B 68:115435

    Article  Google Scholar 

  18. Kong J, Franklin NR, Zhou C, Chapline MG, Peng S, Cho K, Dai H (2000) Science 287:622

    Article  CAS  Google Scholar 

  19. Bekyarova E, Davis M, Burch T, Itkis ME, Zhao B, Sunshine S, Haddon RC (2004) J Phys Chem B 108:19717

    Article  CAS  Google Scholar 

  20. Feng X, Irle S, Witek H, Morokuma K, Vidic R, Borguet E (2005) J Am Chem Soc 127:10533

    Article  CAS  Google Scholar 

  21. Li J, Lu Y, Ye Q, Cinke M, Han J, Meyyappan M (2003) Nano Lett 3:929

    Article  CAS  Google Scholar 

  22. Agnihotri S, Mota JPB, Rostam-Abadi M, Rood MJ (2006) J Phys Chem B 110:7640

    Article  CAS  Google Scholar 

  23. Chen RJ, Choi HC, Bangsaruntip S, Yenilmez E, Tang X, Wang Q, Chang Y-L, Dai H (2004) J Am Chem Soc 126:1563

    Article  CAS  Google Scholar 

  24. Chen RJ, Zhang Y, Wang D, Dai H (2001) J Am Chem Soc 123:3838

    Article  CAS  Google Scholar 

  25. Kam NWS, Dai H (2005) J Am Chem Soc 127:6021

    Article  CAS  Google Scholar 

  26. Peng S, Cho K (2003) Nano Lett 3:513

    Article  CAS  Google Scholar 

  27. Fagan SB, Souza Filho AG, Lima JOG, Mendes Filho J, Ferreira OP, Mazali IO, Alves OL, Dresselhaus MS (2004) Nano Lett 4:1285

    Article  CAS  Google Scholar 

  28. Zhang Y, Zhang D, Liu C (2006) J Phys Chem B 110:4671

    Article  CAS  Google Scholar 

  29. Collins PG, Bradley K, Ishigami M, Zettl A (2000) Science 287:1801

    Article  CAS  Google Scholar 

  30. Iwamoto M, Hamada H (1991) Catal Today 10:57

    Article  CAS  Google Scholar 

  31. Kaptein F, Rodriguez J, Mirasol J, Moulijn A (1996) Appl Catal B 9:25

    Google Scholar 

  32. Kondratenko E, Pérez-Ramirez J (2007) Catal Today 121:197

    Article  CAS  Google Scholar 

  33. Swamy CS, Christofer J (1992) Catal Rev Sci Eng 34:409

    Article  CAS  Google Scholar 

  34. Moden B, Da Costa P, Fonfe B, Ki Lee D, Iglesia E (2002) J Catal 209:75

    Article  CAS  Google Scholar 

  35. Martinez A, Goursot A, Coq B, Delahay G (2004) J Phys Chem B 108:8823

    Article  CAS  Google Scholar 

  36. Kantorovich LN, Gillan MJ (1997) Surf Sci 376:169

    Article  CAS  Google Scholar 

  37. Karlsen EJ, Nygren MA, Pettersson LGM (2002) J Phys Chem A 106:7868

    Article  CAS  Google Scholar 

  38. Xu YJ, Li JQ, Zhang YF (2003) Chin J Chem 21:1123

    Article  CAS  Google Scholar 

  39. Lu X, Xu X, Wang NQ, Zhang QE (1999) J Phys Chem B 103:3373

    Article  CAS  Google Scholar 

  40. Karlsen EJ, Pettersson LGM (2002) J Phys Chem B 106:5719

    Article  CAS  Google Scholar 

  41. Snis A, Panas I (1995) J Chem Phys 103:7626

    Article  CAS  Google Scholar 

  42. Snis A, Stromberg D, Panas I (1993) Surf Sci 292:317

    Article  CAS  Google Scholar 

  43. Ovideo J, Sanz JF (2005) J Phys Chem B 109:16223

    Article  Google Scholar 

  44. Solans-Monfort X, Sodupe M, Branchadell V (2003) Chem Phys Lett 368:242

    Article  CAS  Google Scholar 

  45. Andelman BJ, Beutel T, Lei GD, Sachtler WMH (1996) Appl Catal B Environ 11:L1

    Article  Google Scholar 

  46. Chen HJ, Matsuoka M, Zhang JL, Anpo M (2006) J Phys Chem B 110:4263

    Article  CAS  Google Scholar 

  47. Zhanpeisov NU, Ju WS, Matsuoka M, Anpo M (2003) Struct Chem 14:247

    Article  CAS  Google Scholar 

  48. Yakovlev AL, Zhidomirov GM, van Santen RA (2001) J Phys Chem B 105:12297

    Article  CAS  Google Scholar 

  49. Kaucky D, Sobalik Z, Schwarze M, Vondrova A, Wichterlova B (2006) J Catal 238:293

    Article  CAS  Google Scholar 

  50. Heyden A, Peters B, Bell AT, Keil FJ (2005) Phys J Chem B 109:1857

    Article  CAS  Google Scholar 

  51. Kokalj A, Kobal I, Horino H, Ohno Y, Matsushima T (2002) Surf Sci 506:196

    Article  CAS  Google Scholar 

  52. Delabie A, Pierloot K (2002) Phys J Chem A 106:5679

    Article  CAS  Google Scholar 

  53. Wang GJ, Jin X, Chen MH, Zhou MF (2006) Chem Phys Lett 420:130

    Article  CAS  Google Scholar 

  54. Baei MT, Sayyed Alang SZ, Soltani AR, Bahari M, Masoodi A (2011) Monatsh Chem 142:1

    Article  CAS  Google Scholar 

  55. Kong J, Chapline MG, Dai H (2001) Adv Mater 13:1384

    Article  CAS  Google Scholar 

  56. Wei BY, Hsu MC, Su PG, Lin HM, Wu RJ, Lai HJ (2004) Sens Actuators B 101:81

    Article  Google Scholar 

  57. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery JA Jr, Vreven T, Kudin KN, Burant JC, Millam JM, Iyengar SS, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson GA, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene M, Li X, Knox JE, Hratchian HP, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Ayala PY, Morokuma K, Voth GA, Salvador P, Dannenberg JJ, Zakrzewski VG, Dapprich S, Daniels AD, Strain MC, Farkas O, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Ortiz JV, Cui Q, Baboul AG, Clifford S, Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Gonzalez C, Pople JA (2003) Gaussian 03, revision B03. Gaussian, Pittsburgh

    Google Scholar 

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Authors and Affiliations

  1. Department of Chemistry, Minoodasht Branch, Islamic Azad University, Minoodasht, Iran

    Mohammad T. Baei

  2. Young Researchers Club, Gorgan Branch, Islamic Azad University, Gorgan, Iran

    Ali Reza Soltani

  3. Department of Chemistry, Gorgan Branch, Islamic Azad University, Gorgan, Iran

    Ali Varasteh Moradi

  4. Department of Chemistry, Gonbad Kavoos Branch, Islamic Azad University, Gonbad Kavoos, Iran

    Masoumeh Moghimi

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  1. Mohammad T. Baei
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  2. Ali Reza Soltani
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  3. Ali Varasteh Moradi
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  4. Masoumeh Moghimi
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Correspondence to Mohammad T. Baei.

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Baei, M.T., Soltani, A.R., Moradi, A.V. et al. Adsorption properties of N2O on (6,0), (7,0), (8,0), and Al-doped (6,0) zigzag single-walled carbon nanotubes: a density functional study. Monatsh Chem 142, 573–578 (2011). https://doi.org/10.1007/s00706-011-0484-8

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  • DOI: https://doi.org/10.1007/s00706-011-0484-8

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