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Theoretical study of cyano radical adsorption on (6,0) zigzag single-walled carbon nanotube

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Abstract

The behavior of the cyano radical (·C≡N) adsorbed on the external surface of a (6,0) zigzag single-walled carbon nanotube 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. Our results show that the pristine carbon nanotubes can detect a ·CN. The calculated binding energy of the ·CN-attached (6,0) single-walled carbon nanotube indicates that the ·CN can be best adsorbed at a carbon site in a C-down orientation (binding energy −356.5 kJ mol−1) and can thus be used in detection and storage of this species. The density of the state spectra, electron density plot, and HOMO and LUMO for the adsorbed species characterize it as a chemisorption process. The increase in global hardness, energy gap, and ionization potential because of the ·CN functional group point to an increase of stability and decrease in reactivity and electrophilicity of the ·CN-attached (6,0) CNT model. In addition, the ΔN value for the ·CN/CNT complex is positive, indicating that the ·CN acts as an electron acceptor.

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References

  1. Li Y, Hu JM, Zang YF, Li JQ (2006) Appl Surf Sci 252:5636

    Article  CAS  Google Scholar 

  2. Yang H, Whitten JL (1997) J Chem Phys 107:8518

    Article  CAS  Google Scholar 

  3. Ijima S (1991) Nature 354:56

    Article  Google Scholar 

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

    Article  CAS  Google Scholar 

  5. Liu C, Fan YI, Liu M, Cong HT, Chen HM, Dresselhaus MS (1999) Science 286:1127

    Article  CAS  Google Scholar 

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

    Article  CAS  Google Scholar 

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

    Article  CAS  Google Scholar 

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

    Article  CAS  Google Scholar 

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

    Article  Google Scholar 

  10. 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 

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

    Article  CAS  Google Scholar 

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

    Article  CAS  Google Scholar 

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

    Article  CAS  Google Scholar 

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

    Article  Google Scholar 

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

    Article  CAS  Google Scholar 

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

    Article  CAS  Google Scholar 

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

    Article  CAS  Google Scholar 

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

    Article  Google Scholar 

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

    Article  Google Scholar 

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

    Article  CAS  Google Scholar 

  21. 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 

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

    Article  CAS  Google Scholar 

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

    Article  CAS  Google Scholar 

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

    Article  CAS  Google Scholar 

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

    Article  CAS  Google Scholar 

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

    Article  CAS  Google Scholar 

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

    Article  CAS  Google Scholar 

  28. Chattaraj PK, Sarkar U, Roy DR (2006) Chem Rev 106:2065

    Article  CAS  Google Scholar 

  29. Hazarika KK, Baruah NC, Deka RC (2009) Struct Chem 20:1079

    Article  CAS  Google Scholar 

  30. Parr RG, Szentpaly L, Liu S (1999) J Am Chem Soc 121:1922

    Article  CAS  Google Scholar 

  31. Parr RG, Pearson RG (1983) J Am Chem Soc 105:7512

    Article  CAS  Google Scholar 

  32. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Zakrzewski VG, Montgomery JA Jr, Stratmann RE, Burant JC, Dapprich S, Millam JM, Daniels AD, Kudin KN, Strain MC, Farkas O, Tomasi J, Barone V, Cossi M, Cammi R, Mennucci B, Pomelli C, Adamo C, Clifford S, Ochterski J, Petersson GA, Ayala PY, Cui Q, Morokuma K, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Cioslowski J, Ortiz JV, Baboul AG, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Gomperts R, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Gonzalez C, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Andres JL, Gonzalez C, Head-Gordon M, Replogle ES, Pople JA (2003) Gaussian 03, revision B03. Gaussian Inc, Pittsburgh

    Google Scholar 

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Authors and Affiliations

  1. Department of Chemistry, Azadshahr Branch, Islamic Azad University, Azadshahr, Golestan, Iran

    Mohammad T. Baei

  2. Young Researchers Club, Islamshahr Branch, Islamic Azad University, Tehran, Iran

    Ali Ahmadi Peyghan

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

    Masoumeh Moghimi

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  1. Mohammad T. Baei
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  2. Ali Ahmadi Peyghan
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  3. Masoumeh Moghimi
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Correspondence to Mohammad T. Baei.

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Baei, M.T., Ahmadi Peyghan, A. & Moghimi, M. Theoretical study of cyano radical adsorption on (6,0) zigzag single-walled carbon nanotube. Monatsh Chem 143, 1463–1470 (2012). https://doi.org/10.1007/s00706-012-0739-z

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  • DOI: https://doi.org/10.1007/s00706-012-0739-z

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