First-principles studies of zigzag pristine boron nitride nanotubes doped with one iron atom

Applied Physics A: Materials Science and Processing

Volumn 102, Issue 3, 2011, Pages 583-591

  Alencar, A ^a   Azevedo, S ^a   Machado, M ^b  

^a DEPARTAMENTO DE CIÊNCIAS BIOLÓGICAS   (Brazil)

^b FEDERAL UNIVERSITY OF PELOTAS   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORBATES; ATOMS; BOND LENGTH; BORON NITRIDE; CALCULATIONS; DENSITY FUNCTIONAL THEORY; DOPING (ADDITIVES); ELECTRONIC STRUCTURE; ENERGY GAP; III-V SEMICONDUCTORS; IRON; NANOTUBES; NITRIDES; YARN;

BORON NITRIDE NANOTUBES; CONFINEMENT EFFECTS; EQUILIBRIUM DISTANCES; FIRST-PRINCIPLES STUDY; INITIAL CONFIGURATION; IRON ATOMS; LOCALIZED LEVELS; SMALL DIAMETER TUBE;

BINDING ENERGY;

EID: 79959337559     PISSN: 09478396     EISSN: 14320630     Source Type: Journal    
DOI: 10.1007/s00339-010-5963-y     Document Type: Article

References (23)

1. A. Rubio, J.L. Corkill, M.L. Cohen, Phys. Rev. B 49, 5081 (1994).
2. N.G. Chopra, R.J. Luyken, K. Cherrey, V.H. Crespi, M.L. Cohen, S.G. Louie, A. Zettl, Science 269, 966 (1995).
3. R. Arenal, O. Stephan, M. Kociak, D. Taverna, A. Loiseau, C. Colliex, Phys. Rev. Lett. 95, 127601 (2005).
4. X. Blase, A. Rubio, S.G. Louie, M.L. Cohen, Europhys. Lett. 28, 335 (1994).
5. E. Hernandez, C. Goze, P. Bernier, A. Rubio, Phys. Rev. Lett. 80, 4502 (1998).
6. C.W. Chang, A.M. Fennimore, A. Afanasiev, D. Okawa, T. Ikuno, H. Garcia, Li Deyu, A. Majumdar, A. Zettl, Phys. Rev. Lett. 97, 085901 (2006).
7. D. Golberg, X.D. Bai, M. Mitome, C.C. Tang, C.Y. Zhi, Y. Bando, Acta Mater. 55, 1293 (2007).
8. Y. Chen, J. Zhou, S.J. Campell, G.L. Caer, Appl. Phys. Lett. 84, 2430 (2004).
9. Y. Bando, K. Ogawa, D. Golberg, Chem. Phys. Lett. 347, 349 (2001).
10. N. Koi, T. Oku, M. Nishijima, Solid State Commun. 136, 342 (2005).
11. T. Sainsbury, T. Ikuno, D. Okawa, D. Pacile, J. Frehet, A. Zettl, J. Phys. Chem. C 111, 12992 (2007).
12. Z.G. Chen, J. Zou, F. Li, G. Liu, D.M. Tang, D. Li, C. Liu, X.L. Ma, H.M. Cheng, G.Q. Lu, Z.D. Zhang, Adv. Funct. Mater. 17, 3371 (2007).
13. J. Wang, V.K. Kayastha, Y.K. Yap, Z. Fan, J.G. Lu, Z. Pan, I.N. Ivanov, A.A. Puretzky, D.B. Geohegan, Nano Lett. 5, 2528 (2005).
14. X.J. Wu, X.C. Zeng, J. Chem. Phys. 125, 044711 (2006).
15. G.Y. Gou, B.C. Pan, L.J. Shi, Phys. Chem. C 112, 13571 (2008).
16. R. Arenal, M. Kociak, A. Loiseau, D.-J. Miller, Appl. Phys. Lett. 89, 073104 (2006).
17. P. Hohenberg, W. Kohn, Phys. Rev. 136, B864 (1964).
18. W. Kohn, L.J. Sham, Phys. Rev. 140, A1133 (1965).
19. D. Sanchez-Portal, P. Ordejon, E. Artacho, J.M. Soler, Int. J. Quant. Chem. 65, 453 (1997).
20. N. Troullier, J.L. Martins, Phys. Rev. B 43, 1993 (1991).
21. J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
22. W.H. Press, B.P. Flannery, S.A. Teukolsky, W.T. Vetterling, New Numerical Recipes (Cambridge University Press, New York, 1986).
23. A.M. Rich, P.J. Ellis, L. Tennant, P.E. Wright, R.S. Armstrong, P.A. Lay, Biochemistry 38, 16491 (1999).