Skip to main content
SpringerLink
Log in

A DFT study of N-doped AlP nanotubes

  • Original Paper
  • Published:
Monatshefte für Chemie - Chemical Monthly Aims and scope Submit manuscript

Abstract

We performed density functional theory calculations for nitrogen-doped models of the representative structures of (6,0) zigzag and (4,4) armchair aluminum phosphide nanotubes (AlPNTs). Our results indicate that the optimized bond distances and tip diameters do not detect the effects of the N-doped regions; however, the effects are observed for the band gap energies and dipole moments. It is noted that substitution of the P atom by the N atom does not influence the value of band gap energy for this N-doped model. The results also indicate that the tendency of the Al atom for contribution to the Al–N bond is stronger than the tendency of the P atom for contribution to the N–P bond; therefore, the latter form of substitution makes the AlPNTs interesting as reactive materials towards other atoms or molecules, especially for the the zigzag AlPNT.

Graphical abstract

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Fig. 1

Similar content being viewed by others

References

  1. Iijima S (1991) Nature 354:56

    Article  CAS  Google Scholar 

  2. Guisbiers G, Wautelet M, Buchaillot L (2009) Phys Rev B 79:155426

    Article  Google Scholar 

  3. Zhang SL (2001) Phys Lett A 285:207

    Article  CAS  Google Scholar 

  4. Mirzaei M, Mirzaei M (2010) Monatsh Chem 141:491

    Article  CAS  Google Scholar 

  5. Mirzaei M, Seif A, Hadipour NL (2008) Chem Phys Lett 461:246

    Article  CAS  Google Scholar 

  6. Moradian R, Azadi S, Vasheghani Farahani S (2008) Phys Lett A 372:6935

    Article  CAS  Google Scholar 

  7. Qian Z, Hou S, Zhang J, Li R, Shen Z, Zhao X, Xue Z (2005) Physica E 30:81

    Article  CAS  Google Scholar 

  8. Mirzaei M, Giahi M (2010) Physica E 42:1667

    Article  CAS  Google Scholar 

  9. Mirzaei M, Mirzaei M (2010) J Mol Struct (Theochem) 951:69

    Article  CAS  Google Scholar 

  10. Wu Q, Hu Z, Liu C, Wang X, Chen Y (2005) J Phys Chem B 109:19719

    Article  CAS  Google Scholar 

  11. Roy S, Springborg M (2009) J Phys Chem C 113:81

    Article  CAS  Google Scholar 

  12. Mirzaei M (2009) Monatsh Chem 140:1275

    Article  CAS  Google Scholar 

  13. Bovey FA (1988) Nuclear magnetic resonance spectroscopy. Academic Press, San Diego

    Google Scholar 

  14. Zurek E, Autschbach J (2004) J Am Chem Soc 126:13079

    Article  CAS  Google Scholar 

  15. Haraguchi K, Katsuyama K, Hiruma K, Ogawa K (1992) Appl Phys Lett 60:745

    Article  CAS  Google Scholar 

  16. 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 (1998) Gaussian 98. Gaussian Inc, Pittsburgh, PA

    Google Scholar 

  17. Wolinski K, Hinton JF, Pulay P (1990) J Am Chem Soc 112:8251

    Article  CAS  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Islamic Azad University, South Tehran Branch, Department of Electrical Engineering, Tehran, Iran

    Maryam Mirzaei

  2. Islamic Azad University, Shahre-Rey Branch, Department of Chemistry, Tehran, Iran

    Mahmoud Mirzaei

Authors
  1. Maryam Mirzaei
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Mahmoud Mirzaei
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Mahmoud Mirzaei.

Rights and permissions

Reprints and permissions

About this article

Cite this article

Mirzaei, M., Mirzaei, M. A DFT study of N-doped AlP nanotubes. Monatsh Chem 142, 115–118 (2011). https://doi.org/10.1007/s00706-010-0435-9

Download citation

  • Received:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1007/s00706-010-0435-9

Keywords

Search

Navigation