Planar-to-tubular structural transition in boron clusters: B20 as the embryo of single-walled boron nanotubes

Proceedings of the National Academy of Sciences of the United States of America

Volumn 102, Issue 4, 2005, Pages 961-964

  Kiran, Boggavarapu ^a,b   Bulusu, Satya ^c   Zhai, Hua Jin ^a,b   Yoo, Soohaeng ^c   Zeng, Xiao Cheng ^c   Wang, Lai Sheng ^a  

^a WASHINGTON STATE UNIVERSITY   (United States)

^b PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

^c UNIVERSITY OF NEBRASKA LINCOLN   (United States)

Author keywords

Density functional calculation; Global minimum search; Photoelectron spectroscopy

Indexed keywords

BORON; CARBON; FULLERENE; NANOTUBE;

ARTICLE; DENSITY FUNCTIONAL THEORY; GEOMETRY; MONTE CARLO METHOD; PRIORITY JOURNAL; TEMPERATURE; VAPORIZATION; X RAY PHOTOELECTRON SPECTROSCOPY;

EID: 12844260708     PISSN: 00278424     EISSN: None     Source Type: Journal    
DOI: 10.1073/pnas.0408132102     Document Type: Article

References (28)

1. Kroto, H. W., Heath, J. R., O'Brien, S. C., Curl, R. F. & Smalley, R. E. (1985) Nature 318, 162-163.
2. Yang, S., Taylor, K. J., Craycraft, M. J., Conceicao, J., Pettiette, C. L., Cheshnovsky, O. & Smalley, R. E. (1988) Chem. Phys. Lett. 144, 431-436.
3. Heldon, G. V., Kemper, P. R., Gotts, N. G. & Bowers, M. T. (1993) Science 259, 1300-1302.
4. Handschuh, H., Gantefor, G., Kessler, B., Bechthold, P. S. & Eberhardt, W. (1995) Phys. Rev. Lett. 74, 1095-1098.
5. Prinzbach, H., Weiler, A., Landenberger, P., Wahl, F., Worth, J., Scott, L. T., Gelmont, M., Olevano, D. & Issendorff, B. (2000) Nature 407, 60-63.
6. Cotton, F. A., Wilkinson, G., Murillo, C. A. & Bochmann, M. (1999) Advanced Inorganic Chemistry (Wiley, New York), 6th Ed.
7. Perkins, C. L., Trenary, M. & Tanaka, T. (1996) Phys. Rev. Lett. 77, 4772-4775.
8. Hubert, H., Devouard, B., Garvic, L. A. J., O'Keeffe, M., Buseck, P. R., Petuskey, W. T. & McMillan, P. F. (1998) Nature 391, 376-378.
9. Boustani, I. (1994) Int. J. Quantum Chem. 52, 1081-1111.
10. Ricca, A. & Bauschlicher, C. W. (1996) Chem. Phys. 208, 233-242.
11. Boustani, I. (1997) Phys. Rev. B 55, 16426-16438.
12. Zhai, H. J., Wang, L. S., Alexandrova, A. N. & Boldyrev, A. I. (2002) J. Chem. Phys. 117, 7917-7924.
13. Zhai, H. J., Alexandrova, A. N., Birch, K. A., Boldyrev, A. I. & Wang, L. S. (2003) Angew. Chem. Int. Ed. 42, 6004-6008.
14. Zhai, H. J., Kiran, B., Li, J. & Wang, L. S. (2003) Nat. Mater. 2, 827-833.
15. Wang, L. S., Cheng, H. S. & Fan, J. (1995) J. Chem. Phys. 102, 9480-9493.
16. Ho, K. M., Shvartsburg, A. A., Pan, B., Lu, Z. Y., Wang, C. Z., Wacker, J. G., Fye, J. L. & Jarrold, M. F. (1998) Nature 392, 582-585.
17. Li, J., Li, X., Zhai, H. J. & Wang, L. S. (2003) Science 299, 864-867.
18. Wales, D. J., Miller, M. A. & Walsh, T. R. (1998) Nature 394, 758-760.
19. Yoo, S., Zeng, X. C., Zhu, X. & Bai, J. (2003) J. Am. Chem. Soc. 125, 13318-13319.
20. Car, R. & Parrinello, M. (1985) Phys. Rev. Lett. 55, 2471-2474.
21. Hutter, J., Alavi, A., Deutsch, T., Bernasconi, M., Gocdecker, S., Marx, D., Tuckerman, M. & Parrinello, M. (1997-2001) CPMD (Max-Planck-Institut für Festkörperforschung, Stuttgart), Version 3.9.1.
22. High Performance Computational Chemistry Group (2002) NWCHEM, A Computational Chemistry Package for Parallel Computers (Pacific Northwest National Laboratory, Richland, WA), Version 4.6.
23. Frisch, M. J., Trucks, G. W., Schlegel, H. B., Scuseria, G. E., Robb, M. A., Cheeseman, J. R., Montgomery, Jr., J. A., Vreven, T., Kudin, K. N., Burant, J. C., et al. (2003) GAUSSIAN 03 (Gaussian, Pittsburgh), Revision B.03.
24. Chacko, S., Kanhere, D. G. & Boustani, I. (2003) Phys. Rev. B 68, 035414.
25. Boustani, I. & Quandt, A. (1997) Europhys. Lett. 39, 527-532.
26. Boustani, I., Quandt, A., Hernandez, Z. & Rubio, A. (1999) J. Chem. Phys. 110, 3176-3185.
27. Gindulyte, A., Lipscomb, W. N. & Massa, L. (1998) Inorg. Chem. 37, 6544-6545.
28. Ciuparu, D., Kile, R. F., Zhu, Y. & Pfefferle, L. (2004) J. Phys. Chem. B 108, 3967-3969.