Three-chain B6n+14 cages as possible precursors for the syntheses of boron fullerenes

Journal of Chemical Physics

Volumn 139, Issue 22, 2013, Pages

  Lu, Haigang ^a   Li, Si Dian ^a  

^a SHANXI UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

BORON CLUSTERS; BOTTOM-UP SYNTHESIS; DOUBLE CHAIN; DOUBLE RING; FIRST PRINCIPLE METHOD; GEOMETRIC STRUCTURE; SPHERICAL SHAPE; SYNTHESIS PATHWAYS;

CHAINS; FULLERENES;

BORON;

EID: 84903362572     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4839575     Document Type: Article

References (57)

1. N. G. Szwacki, A. Sadrzadeh, and B. Yakobson, Phys. Rev. Lett. 98, 166804 (2007). 10.1103/PhysRevLett.98.166804
2. H. Li, N. Shao, B. Shang, L. Yuan, J. Yang, and X. C. Zeng, Chem. Commun. (Cambridge) 46, 3878 (2010). 10.1039/c002954h
3. J. Zhao, L. Wang, F. Li, and Z. Chen, J. Phys. Chem. A 114, 9969 (2010). 10.1021/jp1018873
4. D. Jiang, M. Walter, and S. Dai, Chem.-Eur. J. 16, 4999 (2010). 10.1002/chem.201000327
5. F. Li, P. Jin, D. Jiang, L. Wang, S. B. Zhang, J. Zhao, and Z. Chen, J. Chem. Phys. 136, 074302 (2012). 10.1063/1.3682776
6. S. De, A. Willand, M. Amsler, P. Pochet, L. Genovese, and S. Goedecker, Phys. Rev. Lett. 106, 225502 (2011). 10.1103/PhysRevLett.106.225502
7. P. Boulanger, M. Morinière, L. Genovese, and P. Pochet, J. Chem. Phys. 138, 184302 (2013). 10.1063/1.4802775
8. A. N. Alexandrova, A. I. Boldyrev, H. J. Zhai, and L. S. Wang, Coord. Chem. Rev. 250, 2811 (2006). 10.1016/j.ccr.2006.03.032
9. D. Y. Zubarev and A. I. Boldyrev, J. Comput. Chem. 28, 251 (2007). 10.1002/jcc.20518
10. Z. H. Zhai, L. S. Wang, A. N. Alexandrova, A. I. Boldyrev, and V. G. Zakrzewski, J. Phys. Chem. A 107, 9319 (2003). 10.1021/jp0357119
11. A. N. Alexandrova, A. I. Boldyrev, H. J. Zhai, L. S. Wang, E. Steiner, and P. W. Fowler, J. Phys. Chem. A 107, 1359 (2003). 10.1021/jp0268866
12. H. J. Zhai, B. Kiran, J. Li, and L. S. Wang, Nature Mater. 2, 827 (2003). 10.1038/nmat1012
13. H. J. Zhai, A. N. Alexandrova, K. A. Birch, A. I. Boldyrev, and L. S. Wang, Angew. Chem., Int. Ed. 42, 6004 (2003). 10.1002/anie.200351874
14. A. N. Alexandrova, A. I. Boldyrev, H. J. Zhai, and L. S. Wang, J. Phys. Chem. A 108, 3509 (2004). 10.1021/jp037341u
15. A. N. Alexandrova, H. J. Zhai, L. S. Wang, and A. I. Boldyrev, Inorg. Chem. 43, 3552 (2004). 10.1021/ic049706a
16. A. N. Alexandrova, A. I. Boldyrev, H. J. Zhai, and L. S. Wang, J. Chem. Phys. 122, 054313 (2005). 10.1063/1.1839575
17. B. Kiran, S. Bulusu, H. J. Zhai, S. Yoo, X. C. Zeng, and L. S. Wang, Proc. Natl. Acad. Sci. U.S.A. 102, 961 (2005). 10.1073/pnas.0408132102
18. A. P. Sergeeva, D. Y. Zubarev, H. J. Zhai, A. I. Boldyrev, and L. S. Wang, J. Am. Chem. Soc. 130, 7244 (2008). 10.1021/ja802494z
19. 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
20. I. Boustani, Phys. Rev. B 55, 16426 (1997). 10.1103/PhysRevB.55.16426
21. I. Boustani, Chem. Modell. 8, 1 (2011). 10.1039/9781849732789-00001
22. W. L. Li, C. Romanescu, T. Jian, and L. S. Wang, J. Am. Chem. Soc. 134, 13228 (2012). 10.1021/ja305744a
23. D.-Z. Li, Q. Chen, Y.-B. Wu, H.-G. Lu, and S.-D. Li, Phys. Chem. Chem. Phys. 14, 14769 (2012). 10.1039/c2cp40902j
24. H. Bai, Q. Chen, C.-Q. Miao, Y.-W. Mu, Y.-B. Wu, H.-G. Lu, H.-J. Zhai, and S.-D. Li, Phys. Chem. Chem. Phys. 15, 18872 (2013). 10.1039/c3cp53761g
25. W. An, S. Bulusu, Y. Gao, and X. C. Zeng, J. Chem. Phys. 124, 154310 (2006). 10.1063/1.2187003
26. A. P. Sergeeva, Z. A. Piazza, C. Romanescu, W.-L. Li, A. I. Boldyrev, and L.-S. Wang, J. Am. Chem. Soc. 134, 18065 (2012). 10.1021/ja307605t
27. M. A. L. Marques and S. Botti, J. Chem. Phys. 123, 014310 (2005). 10.1063/1.1948386
28. I. Boustani and A. Quandt, Europhys. Lett. 39, 527 (1997). 10.1209/epl/i1997-00388-9
29. I. Boustani, A. Rubio, and J. Alonso, Chem. Phys. Lett. 311, 21 (1999). 10.1016/S0009-2614(99)00767-8
30. S. Chacko, D. G. Kanhere, and I. Boustani, Phys. Rev. B 68, 035414 (2003). 10.1103/PhysRevB.68.035414
31. Q. Chen, H. Bai, J.-C. Guo, C.-Q. Miao, and S.-D. Li, Phys. Chem. Chem. Phys. 13, 20620 (2011). 10.1039/c1cp21927h
32. H. Tang and S. Ismail-Beigi, Phys. Rev. Lett. 99, 115501 (2007). 10.1103/PhysRevLett.99.115501
33. E. S. Penev, S. Bhowmick, A. Sadrzadeh, and A. I. Yakobson, Nano Lett. 12, 2441 (2012). 10.1021/nl3004754
34. X. J. Wu, J. Dai, Y. Zhao, Z. W. Zhuo, J. L. Yang, and X. C. Zeng, ACS Nano 6, 7443 (2012). 10.1021/nn302696v
35. H. Lu, Y. Mu, and S.-D. Li, ACS Nano 7, 879 (2013). 10.1021/nn3033562
36. X. J. Wu, J. Dai, Y. Zhao, Z. W. Zhuo, J. L. Yang, and X. C. Zeng, ACS Nano 7, 880 (2013). 10.1021/nn305981j
37. X. Yu, L. Li, X. Xu, and C. Tang, J. Phys. Chem. C 116, 20075 (2012). 10.1021/jp305545z
38. H. Lu, Y. Mu, H. Bai, Q. Chen, and S.-D. Li, J. Chem. Phys. 138, 024701 (2013). 10.1063/1.4774082
39. D. Yu. Zubarev and A. I. Boldyrev, Phys. Chem. Chem. Phys. 10, 5207 (2008). 10.1039/b804083d
40. 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
41. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
42. C. Adamo and V. Barone, J. Chem. Phys. 110, 6158 (1999). 10.1063/1.478522
43. J. Tao, J. P. Perdew, V. N. Staroverov, and G. E. Scuseria, Phys. Rev. Lett. 91, 146401 (2003). 10.1103/PhysRevLett.91.146401
44. J. P. Perdew, S. Kurth, A. Zupan, and P. Blaha, Phys. Rev. Lett. 82, 2544 (1999). 10.1103/PhysRevLett.82.2544
45. J. P. Perdew, J. Tao, V. N. Staroverov, and G. E. Scuseria, J. Chem. Phys. 120, 6898 (2004). 10.1063/1.1665298
46. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 09, Revision A.01, Gaussian, Inc., Wallingford, CT, 2009.
47. G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6, 15 (1996). 10.1016/0927-0256(96)00008-0
48. G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996). 10.1103/PhysRevB.54.11169
49. P. E. Blöchl, Phys. Rev. B 50, 17953 (1994). 10.1103/PhysRevB.50. 17953
50. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976). 10.1103/PhysRevB.13.5188
51. See http://cp2k.berlios.de/ for the CP2K developers group, 2000 -2012.
52. J. VandeVondele, M. Krack, F. Mohamed, M. Parrinello, T. Chassaing, and J. Hutter, Comput. Phys. Commun. 167, 103 (2005). 10.1016/j.cpc.2004.12.014
53. 86 at 700 K.
54. A. Chuvilin, U. Kaiser, E. Bichoutskaia, N. A. Besley, and A. N. Khlobystov, Nat. Chem. 2, 450 (2010). 10.1038/nchem.644
55. R. R. Zope and T. Baruah, Chem. Phys. Lett. 501, 193 (2011). 10.1016/j.cplett.2010.11.012
56. 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
57. P. Jin, C. Hao, Z. Gao, S. B. Zhang, and Z. Chen, J. Phys. Chem. A 113, 11613 (2009). 10.1021/jp9019848