Selecting boron fullerenes by cage-doping mechanisms

Journal of Chemical Physics

Volumn 138, Issue 18, 2013, Pages

  Boulanger, Paul ^a   Morinière, Maxime ^a   Genovese, Luigi ^a   Pochet, Pascal ^a  

^a UNIV GRENOBLE ALPES   (France)

Author keywords

[No Author keywords available]

Indexed keywords

BUCKYBALL; CONFIGURATION SPACE; GUIDING PRINCIPLES; METALLIC CLUSTERS; SELF-DOPING;

FULLERENES; ISOMERS;

BORON;

BORON; FULLERENE DERIVATIVE;

ARTICLE; CHEMISTRY; QUANTUM THEORY;

BORON; FULLERENES; QUANTUM THEORY;

EID: 84877941967     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4802775     Document Type: Article

References (48)

1. E. D. Jemmis and E. G. Jayasree, Acc. Chem. Res. 36, 816 (2003). 10.1021/ar0300266
2. M. E. Jones and R. E. Marsh, J. Am. Chem. Soc. 76, 1434 (1954). 10.1021/ja01634a089
3. J. Nagamatsu, N. Nakagawa, T. Muranaka, Y. Zenitani, and J. Akimitsu, Nature (London) 410, 63 (2001). 10.1038/35065039
4. H. Tang and S. Ismail-Beigi, Phys. Rev. B 80, 134113 (2009). 10.1103/PhysRevB.80.134113
5. H.-J. Zhai, B. Kiran, and W. Lai-Sheng, Nature Mater. 2, 827 (2003). 10.1038/nmat1012
6. W. Huang, A. P. Sergeeva, H.-J. Zhai, B. B. Averkiev, L.-S. Wang, and A. I. Boldyrev, Nat. Chem. 2, 202 (2010). 10.1038/nchem.534
7. I. Boustani, J. Solid State Chem. 133, 182 (1997). 10.1006/jssc.1997.7424
8. I. Boustani, Phys. Rev. B 55, 16426 (1997). 10.1103/PhysRevB.55.16426
9. H. Tang and S. Ismail-Beigi, Phys. Rev. Lett. 99, 115501 (2007). 10.1103/PhysRevLett.99.115501
10. J. Kunstmann and A. Quandt, Phys. Rev. B 74, 035413 (2006). 10.1103/PhysRevB.74.035413
11. A. K. Singh, A. Sadrzadeh, and B. I. Yakobson, Nano Lett. 8, 1314 (2008). 10.1021/nl073295o
12. R. R. Zope and T. Baruah, Chem. Phys. Lett. 501, 193 (2011). 10.1016/j.cplett.2010.11.012
13. E. S. Penev, S. Bhowmick, A. Sadrzadeh, and B. I. Yakobson, Nano Lett. 12, 2441 (2012). 10.1021/nl3004754
14. X. Wu, J. Dai, Y. Zhao, Z. Zhuo, J. Yang, and X. C. Zeng, ACS Nano 6, 7443 (2012). 10.1021/nn302696v
15. S. De, A. Willand, M. Amsler, P. Pochet, L. Genovese, and S. Goedecker, Phys. Rev. Lett. 106, 225502 (2011). 10.1103/PhysRevLett.106.225502
16. T. R. Galeev, Q. Chen, J.-C. Guo, H. Bai, C.-Q. Miao, H.-G. Lu, A. P. Sergeeva, S.-D. Li, and A. I. Boldyrev, Phys. Chem. Chem. Phys. 13, 11575 (2011). 10.1039/c1cp20439d
17. N. Gonzalez Szwacki, A. Sadrzadeh, and B. I. Yakobson, Phys. Rev. Lett. 98, 166804 (2007). 10.1103/PhysRevLett.98.166804
18. R. R. Zope, T. Baruah, K. C. Lau, A. Y. Liu, M. R. Pederson, and B. I. Dunlap, Phys. Rev. B 79, 161403 (2009). 10.1103/PhysRevB.79.161403
19. Q.-B. Yan, X.-L. Sheng, Q.-R. Zheng, L.-Z. Zhang, and G. Su, Phys. Rev. B 78, 201401 (2008). 10.1103/PhysRevB.78.201401
20. X.-Q. Wang, Phys. Rev. B 82, 153409 (2010). 10.1103/PhysRevB.82.153409
21. P. Pochet, L. Genovese, S. De, S. Goedecker, D. Caliste, S. A. Ghasemi, K. Bao, and T. Deutsch, Phys. Rev. B 83, 081403 (R) (2011). 10.1103/PhysRevB.83. 081403
22. F. Li, P. Jin, D.-en Jiang, L. Wang, S. B. Zhang, J. Zhao, and Z. Chen, J. Chem. Phys. 136, 074302 (2012). 10.1063/1.3682776
23. D. L. V. K. Prasad and E. D. Jemmis, Phys. Rev. Lett. 100, 165504 (2008). 10.1103/PhysRevLett.100.165504
24. H. Li, N. Shao, B. Shang, L.-F. Yuan, J. Yang, and X. C. Zeng, Chem. Commun. 46, 3878 (2010). 10.1039/c002954h
25. J. Zhao, L. Wang, F. Li, and Z. Chen, J. Phys. Chem. A 114, 9969 (2010). 10.1021/jp1018873
26. J.-T. Wang, C. Chen, E. G. Wang, D.-S. Wang, H. Mizuseki, and Y. Kawazoe, Appl. Phys. Lett. 94, 133102 (2009). 10.1063/1.3111444
27. P. Jin, C. Hao, Z. Gao, S. B. Zhang, and Z. Chen, J. Phys. Chem. A 113, 11613 (2009). 10.1021/jp9019848
28. D. Ciuparu, R. F. Klie, Y. Zhu, and L. Pfefferle, J. Phys. Chem. B 108, 3967 (2004). 10.1021/jp049301b
29. F. Liu, C. Shen, Z. Su, X. Ding, S. Deng, J. Chen, N. Xu, and H. Gao, J. Mater. Chem. 20, 2197 (2010). 10.1039/b919260c
30. L. Genovese, A. Neelov, S. Goedecker, T. Deutsch, S. A. Ghasemi, A. Willand, D. Caliste, O. Zilberberg, M. Rayson, A. Bergman, and R. Schneider, J. Chem. Phys. 129, 014109 (2008). 10.1063/1.2949547
31. E. Bitzek, P. Koskinen, F. Gähler, M. Moseler, and P. Gumbsch, Phys. Rev. Lett. 97, 170201 (2006). 10.1103/PhysRevLett.97.170201
32. C. Hartwigsen, S. Goedecker, and J. Hutter, Phys. Rev. B 58, 3641 (1998). 10.1103/PhysRevB.58.3641
33. M. Krack, Theor. Chem. Acc. 114, 145 (2005). 10.1007/s00214-005-0655-y
34. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
35. C. R. Hsing, C. M. Wei, N. D. Drummond, and R. J. Needs, Phys. Rev. B 79, 245401 (2009). 10.1103/PhysRevB.79.245401
36. A. A. Mostofi, J. R. Yates, Y.-S. Lee, I. Souza, D. Vanderbilt, and N. Marzari, Comput. Phys. Commun. 178, 685 (2008). 10.1016/j.cpc.2007.11.016
37. R. C. Haddon, Acc. Chem. Res. 21, 243 (1988). 10.1021/ar00150a005
38. J. T. Muya, T. Sato, M. T. Nguyen, and A. Ceulemans, Chem. Phys. Lett. 543, 111 (2012). 10.1016/j.cplett.2012.06.049
39. R. C. Haddon, Science 261, 1545 (1993). 10.1126/science.261.5128.1545
40. H. W. Kroto, Nature (London) 329, 529 (1987). 10.1038/329529a0
41. M. Bühl and A. Hirsch, Chem. Rev. 101, 1153 (2001). 10.1021/cr990332q
42. D. E. Bean, J. T. Muya, P. W. Fowler, M. T. Nguyen, and A. Ceulemans, Phys. Chem. Chem. Phys. 13, 20855 (2011). 10.1039/c1cp22521a
43. See supplementary material at http://dx.doi.org/10.1063/1.4802775 E-JCPSA6-138-025317 for more information on these inter-penetrating hexagons and the details of the POAV2 analysis.
44. W.-W. Wang, J.-S. Dang, J.-J. Zheng, and X. Zhao, J. Phys. Chem. C 116, 17288 (2012). 10.1021/jp304891e
45. P. v. R. Schleyer, C. Maerker, A. Dransfeld, H. Jiao, and N. J. R. van Eikema Hommes, J. Am. Chem. Soc. 118, 6317 (1996). 10.1021/ja960582d
46. Y. Liu, E. S. Penev, and B. I. Yakobson, Angew. Chem., Int. Ed. 52, 3156 (2013). 10.1002/anie.201207972
47. A. Rodriguez-Fortea, N. Alegret, A. L. Balch, and J. M. Poblet, Nat. Chem. 2, 955 (2010). 10.1038/nchem.837
48. D. Caliste, V-Sim visualization software, CEA-INAC, Grenoble, France; http://inac.cea.fr/L-Sim/V-Sim.