Ab Initio Study of Functionalized Carbon Nanotubes

• Authors: K. Milowska , M. Birowska , J. Majewski
• Languages of publication: EN

Abstracts

EN

In the present paper, we study the stability of (9, 0), (10, 0), (11, 0) carbon nanotubes functionalized with simple organic molecules -CH_{n} (for n = 2, 3, 4). Our studies are based on ab initio calculations within the framework of the density functional theory. We determine binding energies of the functionalized carbon nanotubes and the changes in the geometry and electronic structure caused by the functionalization. We observe the characteristic effects such as rehybridization of the bonds induced by fragments attached to carbon nanotubes and pentagon/heptagon (5/7) defects in -CH_{2} functionalized carbon nanotubes. We study also dependence of the binding energies of the functionalized carbon nanotubes on the density of the adsorbed molecules and diameter of the single-wall carbon nanotubes. Our calculations reveal that the -CH_{2} fragments exhibit the strongest cohesion and we determine the critical density of the -CH_{2} fragments which could be adsorbed.

Keywords

EN

31.15.ae; 31.15.E-; 61.46.Fg; 61.48.De; 73.22.-f; 81.07.De

Discipline

• 31.15.ae: Electronic structure and bonding characteristics
• 61.48.De: Structure of carbon nanotubes, boron nanotubes, and other related systems(for structure of hollow nanowires, see 61.46.Np)
• 81.07.De: Nanotubes
• 73.22.-f: Electronic structure of nanoscale materials and related systems
• 31.15.E-: Density-functional theory
• 61.46.Fg: Nanotubes

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2009
• Volume: 116
• Issue: 5
• Pages: 841-843

Dates

published

2009-11

Contributors

author

K. Milowska

• Institute of Theoretical Physics, Faculty of Physics, University of Warsaw, Hoża 69, 00-681 Warszawa, Poland

author

M. Birowska

• Institute of Theoretical Physics, Faculty of Physics, University of Warsaw, Hoża 69, 00-681 Warszawa, Poland

author

J. Majewski

• Institute of Theoretical Physics, Faculty of Physics, University of Warsaw, Hoża 69, 00-681 Warszawa, Poland

References

• 1. W.A. Goddard III, D.W. Brenner, S.E. Lyshevski, G.J. Iafrate, Handbook of Nanoscience, Engineering, and Technology (Electrical Engineering Handbook), CRC Press LLC, Boca Raton, FL, USA 2003
• 2. J. Gou, Z. Liang, C. Zhang, B. Wang, Composites: Part B 36, 524 (2005)
• 3. D. Srivastava, C. Wei, K. Cho, Appl. Mech. Rev. 56, 215 (2003)
• 4. C. Wei, D. Srivastava, K. Cho, Nanoletters 4, 1949 (2004)
• 5. M. Rosi, Ch.W. Bauschlicher Jr., Chem. Phys. Lett. 437, 99 (2007)
• 6. B.K. Agrawal, S. Agrawal, S. Singh, R. Srivastava, J. Phys., Condens. Matter 18, 4649 (2006)
• 7. F. Li, Y. Xia, M. Zhao, X. Liu, B. Huang, Z. Tan, Y. Ji, Phys. Rev. B 69, 165415 (2004)
• 8. M.V. Veloso, A.G. Souza Filho, J. Mendes Filho, S.B. Fagan, R. Mota, Chem. Phys. Lett. 430, 71 (2006)
• 9. P. Hohenberg, W. Kohn, Phys. Rev. 136, 864 (1964)
• 10. W. Kohn, L.J. Sham, Phys. Rev. 140, A1133 (1965)
• 11. J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)

Identifiers

DOI

10.12693/APhysPolA.116.841