Ab initio density functional investigation of B24 clusters: Rings, tubes, planes, and cages

Physical Review B - Condensed Matter and Materials Physics

Volumn 68, Issue 3, 2003, Pages 354141-3541411

  Chacko, S ^a   Kanhere, D G ^a   Boustani, I ^b  

^a UNIVERSITY OF PUNE   (India)

^b UNIVERSITY OF WUPPERTAL   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

BORON;

AB INITIO CALCULATION; ARTICLE; DENSITY; DENSITY FUNCTIONAL THEORY; GEOMETRY; HYBRIDIZATION; ISOMERISM; MATHEMATICAL ANALYSIS; MOLECULAR DYNAMICS; POLARIZATION; STRUCTURE ANALYSIS;

EID: 12844278451     PISSN: 10980121     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (33)

1. H.W. Kroto et al., Nature (London) 318, 162 (1985).
2. A.F. Hebard, M.J. Rosseinsky, R.C. Haddon, D.W. Murphy, S.H. Glarum, T.T.M. Palstra, A.P. Ramirez, and A.R. Kortan, Nature (London) 350, 600 (1991); K. Holczer, O. Klein, S.M. Huang, R.B. Kaner, K.J. Fu, R.L. Whetten, and F. Diederich, Science 252, 1154 (1991).
3. A.F. Hebard, M.J. Rosseinsky, R.C. Haddon, D.W. Murphy, S.H. Glarum, T.T.M. Palstra, A.P. Ramirez, and A.R. Kortan, Nature (London) 350, 600 (1991); K. Holczer, O. Klein, S.M. Huang, R.B. Kaner, K.J. Fu, R.L. Whetten, and F. Diederich, Science 252, 1154 (1991).
4. CRC Handbook of Chemistry and Physics, edited by D. R. Lide (CRC Press, Boca Raton, 1995).
5. Vijay Kumar and Yoshiyuki Kawazoe, Phys. Rev. Lett. 87, 045503 (2001).
6. E. L. Mutterties, The Chemistry of Boron and its Compounds (Wiley, New York, 1967); Boron Hydride Chemistry, edited by E. L. Mutterties (Academic, New York, 1975).
7. E. L. Mutterties, The Chemistry of Boron and its Compounds (Wiley, New York, 1967); Boron Hydride Chemistry, edited by E. L. Mutterties (Academic, New York, 1975).
8. S.J. La Placa, P.A. Roland, and J.J. Wynne, Chem. Phys. Lett. 190, 163 (1992).
9. S. Becker and H.J. Dietze, Int. J. Mass Spectrom. Ion Processes 73, 157 (1986).
10. L. Hanley, J.L. Whitten, and S.L. Anderson, J. Phys. Chem. 92, 5803 (1988).
11. J. Niu, B.K. Rao, and P. Jena, J. Chem. Phys. 107, 132 (1997).
12. I. Boustani, Phys. Rev. B 55, 16 426 (1997).
13. Wataru Hayami, Phys. Rev. B 60, 1523 (1999).
14. A. Katz and M. Duneau, J. Phys. (Paris) 47, 181 (1986).
15. D. Levine and P.J. Steinhardt, Phys. Rev. B 34, 596 (1986).
16. D. Levine and P.J. Steinhardt, Phys. Rev. Lett. 53, 2477 (1984); D.S. Shechtman, I. Blech, D. Gratias, and J.W. Cahn, ibid. 53, 1951 (1984).
17. D. Levine and P.J. Steinhardt, Phys. Rev. Lett. 53, 2477 (1984); D.S. Shechtman, I. Blech, D. Gratias, and J.W. Cahn, ibid. 53, 1951 (1984).
18. M. Takeda, M. Fujimori, A. Hori, and K. Kimura in Proceedings of the 5th International Conference on Quasicrystals, Avignon, 1995, edited by C. Janot and R. Mosseri (World Scientific, Singapore, 1995) p. 739.
19. I. Boustani, A. Quandt, and P. Kramer, Europhys. Lett. 36, 583 (1996).
20. Ihsan Boustani, Angel Rubio, and Julio A. Alonso, Chem. Phys. Lett. 311, 21 (1999); I. Boustani and A. Quandt, Europhys. Lett. 39, 527 (1997); M.K. Sabra and I. Boustani, ibid. 42, 611 (1998); Ihsan Boustani, Alexander Quandt, Eduardo Hernandez, and Angel Rubio, J. Chem. Phys. 110, 3176 (1999); Ihsan Boustani, Chem. Phys. Lett. 233, 273 (1995).
21. Ihsan Boustani, Angel Rubio, and Julio A. Alonso, Chem. Phys. Lett. 311, 21 (1999); I. Boustani and A. Quandt, Europhys. Lett. 39, 527 (1997); M.K. Sabra and I. Boustani, ibid. 42, 611 (1998); Ihsan Boustani, Alexander Quandt, Eduardo Hernandez, and Angel Rubio, J. Chem. Phys. 110, 3176 (1999); Ihsan Boustani, Chem. Phys. Lett. 233, 273 (1995).
22. Ihsan Boustani, Angel Rubio, and Julio A. Alonso, Chem. Phys. Lett. 311, 21 (1999); I. Boustani and A. Quandt, Europhys. Lett. 39, 527 (1997); M.K. Sabra and I. Boustani, ibid. 42, 611 (1998); Ihsan Boustani, Alexander Quandt, Eduardo Hernandez, and Angel Rubio, J. Chem. Phys. 110, 3176 (1999); Ihsan Boustani, Chem. Phys. Lett. 233, 273 (1995).
23. Ihsan Boustani, Angel Rubio, and Julio A. Alonso, Chem. Phys. Lett. 311, 21 (1999); I. Boustani and A. Quandt, Europhys. Lett. 39, 527 (1997); M.K. Sabra and I. Boustani, ibid. 42, 611 (1998); Ihsan Boustani, Alexander Quandt, Eduardo Hernandez, and Angel Rubio, J. Chem. Phys. 110, 3176 (1999); Ihsan Boustani, Chem. Phys. Lett. 233, 273 (1995).
24. Ihsan Boustani, Angel Rubio, and Julio A. Alonso, Chem. Phys. Lett. 311, 21 (1999); I. Boustani and A. Quandt, Europhys. Lett. 39, 527 (1997); M.K. Sabra and I. Boustani, ibid. 42, 611 (1998); Ihsan Boustani, Alexander Quandt, Eduardo Hernandez, and Angel Rubio, J. Chem. Phys. 110, 3176 (1999); Ihsan Boustani, Chem. Phys. Lett. 233, 273 (1995).
25. M.C. Payne, M.P. Teter, D.C. Allan, T.A. Arias, and J.D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992).
26. D. Vanderbilt, Phys. Rev. B 41, 7892 (1990).
27. D.M. Ceperley and B.J. Alder, Phys. Rev. Lett. 45, 566 (1980).
28. J.P. Perdew and Y. Wang, J. Chem. Phys. 45, 13 244 (1992)
29. G.B. Bachelet, D.R. Hamann, and M. Schlüter, Phys. Rev. B 26, 4199 (1982).
30. L. Kleinman and D.M. Bylander, Phys. Rev. Lett. 48, 1425 (1982).
31. B. Silvi and A. Savin, Nature (London) 371, 683 (1994).
32. W. L. Jorgensen and L. Salem, The Organic Chemist's Book of Orbitals (Academic, New York, 1973).
33. Vienna Ab initio Simulation Package (VASP), Technishe Universität Wien, 1999.