A combined photoelectron spectroscopy and ab initio study of the quasi-planar B24- cluster

Journal of Chemical Physics

Volumn 139, Issue 14, 2013, Pages

  Popov, Ivan A ^a   Piazza, Zachary A ^b   Li, Wei Li ^b   Wang, Lai Sheng ^b   Boldyrev, Alexander I ^a  

^a UTAH STATE UNIVERSITY   (United States)

^b BROWN UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CALCULATIONS; CAGE-LIKE STRUCTURES; CHEMICAL BONDINGS; DOUBLE-RING STRUCTURES; PHOTOELECTRON SPECTRUM; QUASI-PLANAR STRUCTURE; SIMULATED SPECTRA; THEORETICAL INVESTIGATIONS;

BORON; CHEMICAL BONDS; ISOMERS; PHOTOELECTRON SPECTROSCOPY;

ATOMS;

EID: 84903362545     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4824156     Document Type: Article

References (71)

1. H. Binnenbruck and H. Werheit, J. Less-Common Met. 47, 91 (1976). 10.1016/0022-5088(76)90080-1
2. U. Kuhlmann and H. Werheit, Phys. Status Solidi B 175, 85 (1993). 10.1002/pssb.2221750106
3. R. J. Nelmes, J. S. Loveday, R. M. Wilson, W. G. Marshall, J. M. Besson, S. Klotz, G. Hamel, and T. L. Aselage, Phys. Rev. Lett. 74, 2268 (1995). 10.1103/PhysRevLett.74.2268
4. M. Takeda, K. Kimura, A. Hori, H. Yamashita, and H. Ino, Phys. Rev. B 48, 13159 (1993). 10.1103/PhysRevB.48.13159
5. N. Vast, S. Baroni, G. Zerah, J. M. Besson, A. Polian, M. Grimsditch, and J. C. Chervin, Phys. Rev. Lett. 78, 693 (1997). 10.1103/PhysRevLett.78.693
6. R. Kawai and J. H. Weare, J. Chem. Phys. 95, 1151 (1991). 10.1063/1.461145
7. R. Kawai and J. H. Weare, Chem. Phys. Lett. 191, 311 (1992). 10.1016/0009-2614(92)85306-U
8. L. Hanley, J. L. Whitten, and S. L. Anderson, J. Phys. Chem. 92, 5803 (1988). 10.1021/j100331a052
9. H. J. Zhai, L. S. Wang, A. N. Alexandrova, and A. I. Boldyrev, J. Chem. Phys. 117, 7917 (2002). 10.1063/1.1511184
10. 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
11. A. N. Alexandrova, A. I. Boldyrev, H. J. Zhai, and L. S. Wang, J. Phys. Chem. A 108, 3509 (2004). 10.1021/jp037341u
12. H. J. Zhai, L. S. Wang, A. N. Alexandrova, A. I. Boldyrev, and V. G. Zakrzewski, J. Phys. Chem. A 107, 9319 (2003). 10.1021/jp0357119
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. H. J. Zhai, B. Kiran, J. Li, and L. S. Wang, Nature Mater. 2, 827 (2003). 10.1038/nmat1012
15. 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
16. A. P. Sergeeva, D. Yu. Zubarev, H. J. Zhai, A. I. Boldyrev, and L. S. Wang, J. Am. Chem. Soc. 130, 7244 (2008). 10.1021/ja802494z
17. 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
18. A. P. Sergeeva, B. B. Averkiev, H. J. Zhai, A. I. Boldyrev, and L. S. Wang, J. Chem. Phys. 134, 224304 (2011). 10.1063/1.3599452
19. Z. A. Piazza, W. L. Li, C. R. Romanescu, A. P. Sergeeva, L. S. Wang, and A. I. Boldyrev, J. Chem. Phys. 136, 104310 (2012). 10.1063/1.3692967
20. 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
21. T. B. Tai, N. M. Tam, and M. T. Nguyen, Chem. Phys. Lett. 530, 71 (2012). 10.1016/j.cplett.2012.01.039
22. L. Cheng, J. Chem. Phys. 136, 104301 (2012). 10.1063/1.3692183
23. E. Oger, N. R. M. Crawford, R. Kelting, P. Weis, M. M. Kappes, and R. Ahlrichs, Angew. Chem., Int. Ed. 46, 8503 (2007). 10.1002/anie.200701915
24. P. W. Fowler and B. R. Gray, Inorg. Chem. 46, 2892 (2007). 10.1021/ic062302t
25. J. E. Fowler and J. M. Ugalde, J. Phys. Chem. A 104, 397 (2000). 10.1021/jp991957v
26. J. O. C. Jiménez-Halla, R. Islas, T. Heine, and G. Merino, Angew. Chem., Int. Ed. 49, 5668 (2010). 10.1002/anie.201001275
27. J. Zhang, A. P. Sergeeva, M. Sparta, and A. N. Alexandrova, Angew. Chem., Int. Ed. 51, 8512 (2012). 10.1002/anie.201202674
28. G. Martínez-Guajardo, A. P. Sergeeva, A. I. Boldyrev, T. Heine, J. M. Ugalde, and G. Merino, Chem. Commun. 47, 6242 (2011). 10.1039/c1cc10821b
29. L. S. Wang, H. S. Cheng, and J. Fan, J. Chem. Phys. 102, 9480 (1995). 10.1063/1.468817
30. W. Huang and L. S. Wang, Phys. Rev. Lett. 102, 153401 (2009). 10.1103/PhysRevLett.102.153401
31. J. Akola, M. Manninen, H. Hakkinen, U. Landman, X. Li, and L. S. Wang, Phys. Rev. B 60, R11297 (1999). 10.1103/PhysRevB.60.R11297
32. L. S. Wang and X. Li, " Temperature effects in anion photoelectron spectroscopy of metal clusters.," in Proceedings of the International Symposium on Clusters and Nanostructure Interfaces, Richmond, VA, 25-28 October 1999, edited by, P. Jena, S. N. Khanna, and, B. K. Rao, (World Scientific, New Jersey, 2000), pp. 293-300.
33. A. D. Becke, J. Chem. Phys. 98, 5648 (1993). 10.1063/1.464913
34. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988). 10.1103/PhysRevB.37.785
35. J. S. Binkley, J. A. Pople, and W. J. Hehre, J. Am. Chem. Soc. 102, 939 (1980). 10.1021/ja00523a008
36. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
37. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 78, 1396 (1997). 10.1103/PhysRevLett.78.1396
38. C. Adamo and V. J. Barone, J. Chem. Phys. 110, 6158 (1999). 10.1063/1.478522
39. J. M. Tao, J. P. Perdew, V. N. Staroverov, and G. E. Scuseria, Phys. Rev. Lett. 91, 146401 (2003). 10.1103/PhysRevLett.91.146401
40. M. S. Gordon, J. S. Binkley, J. A. Pople, W. J. Pietro, and W. J. Hehre, J. Am. Chem. Soc. 104, 2797 (1982). 10.1021/ja00374a017
41. W. J. Pietro, M. M. Francl, W. J. Hehre, D. J. Defrees, J. A. Pople, and J. S. Binkley, J. Am. Chem. Soc. 104, 5039 (1982). 10.1021/ja00383a007
42. T. Clark, J. Chandrasekhar, G. W. Spitznagel, and P. v. R. Schleyer, J. Comput. Chem. 4, 294 (1983). 10.1002/jcc.540040303
43. J. Čížek, Adv. Chem. Phys. 14, 35 (1969). 10.1002/9780470143599.ch2
44. G. D. Purvis and R. J. Bartlett, J. Chem. Phys. 76, 1910 (1982). 10.1063/1.443164
45. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989). 10.1016/S0009-2614(89)87395-6
46. D. Jayatilaka and T. J. Lee, J. Chem. Phys. 98, 9734 (1993). 10.1063/1.464352
47. D. Yu. Zubarev and A. I. Boldyrev, Phys. Chem. Chem. Phys. 10, 5207 (2008). 10.1039/b804083d
48. D. Yu. Zubarev and A. I. Boldyrev, J. Org. Chem. 73, 9251 (2008). 10.1021/jo801407e
49. D. Yu. Zubarev and A. I. Boldyrev, J. Phys. Chem. A 113, 866 (2009). 10.1021/jp808103t
50. I. A. Popov, K. V. Bozhenko, and A. I. Boldyrev, Nano Res. 5, 117 (2012). 10.1007/s12274-011-0192-z
51. 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
52. I. A. Popov, Y. Li, Z. Chen, and A. I. Boldyrev, Phys. Chem. Chem. Phys. 15, 6842 (2013). 10.1039/c3cp43921f
53. I. A. Popov and A. I. Boldyrev, Eur. J. Org. Chem. 2012, 3485. 10.1002/ejoc.201200256
54. I. A. Popov and A. I. Boldyrev, J. Phys. Chem. C 116, 3147 (2012). 10.1021/jp210956w
55. J. P. Foster and F. Weinhold, J. Am. Chem. Soc. 102, 7211 (1980). 10.1021/ja00544a007
56. A. E. Reed, L. A. Curtiss, and F. Weinhold, Chem. Rev. 88, 899 (1988). 10.1021/cr00088a005
57. A. P. Sergeeva and A. I. Boldyrev, Comments Inorg. Chem. 31, 2 (2010). 10.1080/02603590903498639
58. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 09, Revision D.01, Gaussian, Inc., Wallingford, CT, 2004.
59. G. Schaftenaar, MOLDEN 3.4, CAOS/CAMM Center, The Netherlands, 1998.
60. See http://www.chemcraftprog.com for the description of the Chemcraft program, which was used for molecular visualization.
61. U. Varetto, MOLEKEL 5.4.0.8, Swiss National Supercomputing Centre, Manno, Switzerland, 2009.
62. - at the PBE0, and TPSSH methods.
63. H. T. Pham, L. V. Duong, B. Q. Pham, and M. T. Nguyen, Chem. Phys. Lett. 577 (9), 32-37 (2013). 10.1016/j.cplett.2013.05.041
64. Y. Liu, E. S. Penev and B. I. Yakobson, Angew. Chem., Int. Ed. 52, 3156 (2013). 10.1002/anie.201207972
65. A. Sadrzadeh and B. I. Yakobson, " The boron fullerenes.," in Handbook of Nanophysics, edited by, K. D. Sattler, (CRC Press, Boca Raton, 2010), Vol. 2, Chap. XLVII, pp. 1-9.
66. H. Tang and S. Ismail-Beigi, Phys. Rev. Lett. 99, 115501 (2007). 10.1103/PhysRevLett.99.115501
67. N. G. Szwacki, A. Sadrzadeh, and B. I. Yakobson, Phys. Rev. Lett. 98, 166804 (2007). 10.1103/PhysRevLett.98.166804
68. E. S. Penev, S. Bhowmick, A. Sadrzadeh, and B. I. Yakobson, Nano Lett. 12, 2441 (2012). 10.1021/nl3004754
69. T. J. Lee, J. E. Rice, G. E. Scuseria, and H. F. Schaefer III, Theor. Chim. Acta 75, 81 (1989). 10.1007/BF00527711
70. T. J. Lee and P. R. Taylor, Int. J. Quantum Chem. 36, 199 (1989). 10.1002/qua.560360824
71. J. C. Rienstra-Kiracofe, W. D. Allen, and H. F. Schaefer III, J. Phys. Chem. A 104, 9823 (2000). 10.1021/jp001041k