Stabilizing the silicon fullerene Si 20 by thorium encapsulation

Physical Review B - Condensed Matter and Materials Physics

Volumn 71, Issue 11, 2005, Pages

  Singh, Abhishek Kumar ^a   Kumar, Vijay ^a,b   Kawazoe, Yoshiyuki ^a  

^a TOHOKU UNIVERSITY   (Japan)

^b Dr Vijay Kumar Foundation   (India)

Author keywords

[No Author keywords available]

Indexed keywords

CARBON; FULLERENE; SILICON; THORIUM;

AB INITIO CALCULATION; ARTICLE; CALCULATION; CHEMICAL BOND; ENCAPSULATION; MOLECULAR STABILITY;

EID: 20144365277     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.71.115429     Document Type: Article

References (36)

1. M. Schulz, Nature (London) 399, 729 (1999).
2. H. W. Kroto, J. R. Heath, S. C. OBrien, R. F. Curl, and R. E. Smalley, Nature (London) 318, 162 (1985).
3. M. Harada, S. Osawa, E. Osawa, and E. D. Jemmis, Chem. Lett. 1, 1037 (1994).
4. D. E. Jemmis, J. Leszczynski, and E. Osawa, Fullerene Sci. Technol. 6, 271 (1998).
5. E. F. Sheka, E. A. Nikitina, V. A. Zayets, and I. Y. Ginzburg, Int. J. Quantum Chem. 88, 441 (2002).
6. H. Tanaka, S. Osawa, J. Onoe, and K. Takeuchi, J. Phys. Chem. B 103, 5939 (1999).
7. X. G. Gong and Q. Q. Zheng, Phys. Rev. B 52, 4756 (1995);
8. Q. Sun, Q. Wang, P. Jena, B. K. Rao, and Y. Kawazoe, Phys. Rev. Lett. 90, 135503 (2003).
9. M. Ohara, Y. Nakamura, Y. Negishi, K. Miyajima, A. Nakajima, and K. Kaya, J. Phys. Chem. A 106, 4498 (2002).
10. H. Prinzbach, A. Weiler, P. Landenberger, F. Wahl, J. Wörth, L. T. Scott, M. Gelmont, D. Olevano, and B. V. Issendorff, Nature (London) 407, 60 (2000).
11. L. Mitas, J. C. Grossman, I. Stich, and J. Tobik, Phys. Rev. Lett. 84, 1479 (2000).
12. K.-M. Ho, A. A. Shvartsburg, B. Pan, Z.-Y. Lu, C.-Z. Wang, J. G. Wacker, J. L. Fye, and M. F. Jarrold, Nature (London) 392, 582 (1998).
13. K. Fuke, K. Tsukamoto, F. Misaizu, and M. Sanekata, J. Chem. Phys. 99, 7807 (1993).
14. U. Röthlisberger, W. Andreoni, and M. Parrinello, Phys. Rev. Lett. 72, 665 (1994).
15. V. Kumar and Y. Kawazoe, Phys. Rev. Lett. 87, 045503 (2001);
16. V. Kumar Y. Kawazoe, Phys. Rev. Lett. 91, 199901(E) (2003).
17. H. Hiura, T. Miyazaki, and T. Kanayama, Phys. Rev. Lett. 86, 1733 (2001);
18. V. Kumar and Y. Kawazoe, Phys. Rev. B 65, 073404 (2002).
19. V. Kumar, Eur. Phys. J. D 24, 227 (2003).
20. M. Ohara, K. Koyasu, A. Nakajima, and K. Kaya, Chem. Phys. Lett. 371, 490 (2003).
21. A. Nakajima, results presented in the ISSPIC 12 Conference, Nanjing, 2004 (unpublished).
22. Q. Sun, Q. Wang, T. M. Briere, V. Kumar, Y. Kawazoe, and P. Jena, Phys. Rev. B 65, 235417 (2002).
23. T. Nagano, K. Tsumuraya, H. Eguchi, and D. J. Singh, Phys. Rev. B 64, 155403 (2001).
24. F. A. Cotton, G. Wilkinson, C. A. Murillo, and M. Boachmann, Advanced Inorganic Chemistry, 6th ed. (Wiley, New York, 1999).
25. G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999).
26. P. Blöchl, Phys. Rev. B 50, 17953 (1994).
27. J. P. Perdew, in Electronic Structure of Solids '91, edited by P. Ziesche and H. Eschrig (Akademie-Verlag, Berlin, 1991).
28. W. B. Pearson, The Crystal Chemistry and The Physics of The Metal Alloys (Wiley, New York, 1982).
29. C. J. Smithells, Metals Reference Book, 5th ed. (Butterworths, London, 1982), p. 195.
30. V. Kumar, Comput. Mater. Sci. 30, 260 (2004).
31. K. Jackson, E. Kaxiras, and M. R. Pederson, J. Phys. Chem. 98, 7805 (1994).
32. K. Jackson and B. Nellermore, Chem. Phys. Lett. 254, 249 (1996).
33. 20 cage in which case the values are as follows: for 1s cage state 0.858 e from 3s and 0.042 e from 3p; for 2s cage state 0.048 e from 3s and 0.459 e from 3p, and for the 1d cage state 4.206 e from 3s and 0.546 e from 3p orbitals of silicon. Similar analysis has been done for the HOMO and the LUMO 1f states. The HOMO 1f state is not much affected by the Th doping. As discussed in the text the LUMO has stronger interaction with 5f orbital of Th atom. The contributions to the 1f LUMO states come from 3s (0.02 e), 3p (1 e) atomic orbitals of Si and 5f s1.324 ed atomic orbitals of Th.
34. h symmetry which is kept fixed for the empty cage. This leads to some asymmetry in the charge density distribution as it is seen from the 2d state shown in Fig. 4(d). Since the charge density is plotted only from one orbital, the overall density is small and therefore the asymmetry in the isosurface is reflected.
35. B) the dodecahedron is distorted and the embedding energies are also significantly reduced. See V. Kumar, A. K. Singh, and Y. Kawazoe (unpublished).
36. F. Pichierri, V. Kumar, and Y. Kawazoe, Chem. Phys. Lett. 383, 544 (2004).