Family of boron fullerenes: General constructing schemes, electron counting rule, and ab initio calculations

Physical Review B - Condensed Matter and Materials Physics

Volumn 78, Issue 20, 2008, Pages

  Yan, Qing Bo ^a   Sheng, Xian Lei ^a   Zheng, Qing Rong ^a   Zhang, Li Zhi ^a   Su, Gang ^a  

^a UNIVERSITY OF CHINESE ACADEMY OF SCIENCES   (China)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 56349168882     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.78.201401     Document Type: Article

References (35)

1. H. W. Kroto, Nature (London) 318, 162 (1985). 10.1038/318162a0
2. P. W. Fowler and D. E. Manolopoulos, An Atlas of Fullerenes (Clarendon, Oxford, 1995).
3. R. Saito, Physical Properties of Carbon Nanotubes (Imperial College, London, 1998).
4. A. K. Geim and K. S. Novoselov, Nature Mater. 6, 183 (2007). 10.1038/nmat1849
5. E. D. Jemmis and E. G. Jayasree, Acc. Chem. Res. 36, 816 (2003). 10.1021/ar0300266
6. H. J. Zhai, Nature Mater. 2, 827 (2003). 10.1038/nmat1012
7. I. Boustani, J. Solid State Chem. 133, 182 (1997) 10.1006/jssc.1997.7424
8. I. Boustani, Surf. Sci. 370, 355 (1997) 10.1016/S0039-6028(96)00969-7
9. I. Boustani, J. Chem. Phys. 110, 3176 (1999) 10.1063/1.477976
10. I. Boustani, Europhys. Lett. 39, 527 (1997) 10.1209/epl/i1997-00388-9
11. I. Boustani, Chem. Phys. Lett. 311, 21 (1999). 10.1016/S0009-2614(99) 00767-8
12. M. H. Evans, Phys. Rev. B 72, 045434 (2005). 10.1103/PhysRevB.72.045434
13. J. Kunstmann and A. Quandt, Phys. Rev. B 74, 035413 (2006). 10.1103/PhysRevB.74.035413
14. N. Gonzalez Szwacki, Phys. Rev. Lett. 98, 166804 (2007). 10.1103/PhysRevLett.98.166804
15. H. Tang and S. Ismail-Beigi, Phys. Rev. Lett. 99, 115501 (2007). 10.1103/PhysRevLett.99.115501
16. X. Yang, Phys. Rev. B 77, 041402 (R) (2008). 10.1103/PhysRevB.77.041402
17. N. Gonzalez Szwacki, Nanoscale Res. Lett. 3, 49 (2008). 10.1007/s11671-007-9113-1
18. D. L. V. K. Prasad and E. D. Jemmis, Phys. Rev. Lett. 100, 165504 (2008). 10.1103/PhysRevLett.100.165504
19. P. W. Fowler, Chem. Phys. Lett. 131, 444 (1986) 10.1016/0009-2614(86) 80563-2
20. P. W. Fowler, J. Chem. Soc., Faraday Trans. 86, 2073 (1990) 10.1039/ft9908602073
21. P. W. Fowler, J. Chem. Soc., Chem. Commun. 1987, 1403. 10.1039/c39870001403
22. All of the calculations were performed using GAUSSIAN03 (Ref.) with the PBEPBE density functional (Ref.) and all-electron 6-31G(d, p) basis set (Ref.) employed. The geometrical structures are optimized until the total energy and force achieve the tolerance of about 1× 10-8 hartree and 4.5× 10-4 hartree/bohr, respectively. The relative energies and HOMO-LUMO gaps were rechecked by using the QUANTUM-ESPRESSO package (Ref.) with ultrasoft Vanderbilt pseudopotentials (Ref.) and generalized gradient corrected exchange and correlation functional PBE (Ref.) employed. The results agree quite well.
23. A. K. Singh, Nano Lett. 8, 1314 (2008). 10.1021/nl073295o
24. Q.-B. Yan, Phys. Rev. B 77, 224106 (2008). 10.1103/PhysRevB.77.224106
25. W. N. Lipscomb, Acc. Chem. Res. 6, 257 (1973). 10.1021/ar50068a001
26. J. He, Phys. Rev. Lett. 94, 015504 (2005). 10.1103/PhysRevLett.94.015504
27. G. Gopakumar, Chem. Phys. Lett. 450, 175 (2008). 10.1016/j.cplett.2007. 11.030
28. S. -Y. Xie, Science 304, 699 (2004). 10.1126/science.1095567
29. C. Wang, J. Am. Chem. Soc. 128, 6605 (2006). 10.1021/ja0567844
30. Q.-B. Yan, J. Phys. Chem. C 111, 549 (2007). 10.1021/jp0649807
31. M. J. Frisch, GAUSSIAN03, Gaussian, Inc., Wallingford, CT, 2004.
32. J. P. Perdew, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77. 3865
33. P. C. Hariharan and J. A. Pople, Theor. Chim. Acta 28, 213 (1973). 10.1007/BF00533485
34. P. Giannozzi, QUANTUM-ESPRESSO, http://www.pwscf.org
35. D. Vanderbilt, Phys. Rev. B 41, 7892 (1990). 10.1103/PhysRevB.41.7892