Molecular and electronic structures of endohedral fullerenes, Sc2C2@C3v-C82 and Sc2@C3v-C82: Benchmark for SCC-DFTB and proposal of new inner cluster structures

Physica Status Solidi (B) Basic Research

Volumn 249, Issue 2, 2012, Pages 324-334

  Nishimoto, Yoshio ^a   Wang, Zhi ^b   Morokuma, Keiji ^b,c   Irle, Stephan ^a  

^a NAGOYA UNIVERSITY   (Japan)

^b EMORY UNIVERSITY   (United States)

^c KYOTO UNIVERSITY   (Japan)

Author keywords

Benchmark calculations; DFT; DFTB; Endohedral fullerenes; Structure prediction

Indexed keywords

BINARY ALLOYS; BINDING ENERGY; CHARGE DENSITY; CHEMICAL BONDS; ELECTRONIC STRUCTURE; FULLERENES; ISOMERS; MOLECULAR ORBITALS;

BENCHMARK CALCULATIONS; CONVERGENCE CRITERION; DENSITY FUNCTIONAL TIGHT BINDINGS; DFTB; ENDOHEDRAL FULLERENE; OPTIMIZED STRUCTURES; SELF CONSISTENT CHARGES; STRUCTURE PREDICTION;

DENSITY FUNCTIONAL THEORY;

EID: 84862934592     PISSN: 03701972     EISSN: 15213951     Source Type: Journal    
DOI: 10.1002/pssb.201100767     Document Type: Article

References (49)

1. H. W. Kroto, J. R. Heath, S. C. O'Brien, R. F. Curl, and R. E. Smalley, Nature 318, 163 (1985).
2. D. W. Guldi and M. Nazario, Fullerenes: From Synthesis to Optoelectronic Properties (Kluwer Academic Publishers, Dordrecht, 2002).
3. T. Akasaka and S. Nagase, Endofullerenes: A New Family of Carbon Clusters (Kluwer Academic Publishers, Dordrecht, 2002).
4. H. Shinohara, Rep. Prog. Phys. 63, 843 (2002).
5. J. R. Heath, S. C. O'Brien, Q. Zhang, Y. Liu, R. F. Curl, H. W. Kroto, F. K. Tittel, and R. E. Smalley, J. Am. Chem. Soc. 107, 7779 (1985).
6. Y. Chai, T. Guo, C. Jin, R. E. Haufler, L. P. F. Chibante, J. Fure, L. Wang, J. M. Alford, and R. E. Smalley, J. Phys. Chem. 95, 7564 (1991).
7. T. Weiske, D. K. Böhme, J. Hrušák, W. Krätschmer, and H. Schwartz, Angew. Chem. Int. Ed. Engl. 30, 884 (1991).
8. C.-R. Wang, T. Kai, T. Tomiyama, T. Yoshida, Y. Kobayashi, E. Nishibori, M. Takata, M. Sakata, and H. Shinohara, Angew. Chem. Int. Ed. 40, 397 (2001).
9. T. Inoue, T. Tomiyama, T. Sugai, and H. Shinohara, Chem. Phys. Lett. 382, 226 (2003).
10. C.-R. Wang, M. Inakuma, and H. Shinohara, Chem. Phys. Lett. 300, 379 (2008).
11. Y. Iiduka, T. Wakahara, K. Nakajima, T. Nakahodo, T. Tsuchiya, Y. Maeda, T. Akasaka, K. Yoza, M. T. H. Liu, N. Mizorogi, and S. Nagase, Angew. Chem. Int. Ed. 46, 5562 (2007).
12. T. B. Lee and M. L. McKee, J. Am. Chem. Soc. 130, 17610 (2008).
13. A. A. Popov and L. Dunsch, Chem. Eur. J. 15, 9707 (2009).
14. R. Valencia, A. Rodríguez-Fortea, and Josep M. Poblet, J. Phys. Chem. A 112, 4550 (2008).
15. Y. Ito, T. Okazaki, S. Okubo, M. Akachi, Y. Ohno, T. Mizutani, T. Nakamura, R. Kitaura, T. Sugai, and H. Shinohara, ACS Nano 1, 456 (2007).
16. A. Rodriguez-Fortea, A. L. Balch, and J. M. Poblet, Chem. Soc. Rev. 40, 3551 (2011).
17. Y. Yamaguchi and S. Maruyama, Eur. Phys. J. D 9, 385 (1999).
18. S. Irle, G. Zheng, Z. Wang, and K. Morokuma, J. Phys. Chem. B 110, 14531 (2006).
19. S. Irle, G. Zheng, M. Elstner, and K. Morokuma, Nano Lett. 3, 1657 (2003).
20. B. Saha, S. Irle, and K. Morokuma, J. Phys. Chem. C 115, 22707 (2011).
21. A. S. Fedorov, D. A. Fedorov, A. A. Kuzubov, P. V. Avramov, Y. Nishimura, S. Irle, and H. A. Witek, Phys. Rev. Lett. 107, 175506 (2011).
22. D. Porezag, T. Frauenheim, T. Köhler, G. Seifert, and R. Kaschner, Phys. Rev. B 51, 12947 (1995).
23. M. Elstner, D. Porezag, G. Jungnickel, J. Elstner, M. Haugk, T. Frauenheim, S. Suhai, and G. Seifert, Phys. Rev. B 58, 7260 (1998).
24. C. Köhler, G. Seifert, U. Gerstmann, M. Elstner, H. Overhof, and T. Frauenheim, Phys. Chem. Chem. Phys. 3, 5109 (2001).
25. G. Zheng, S. Irle, and K. Morokuma, Chem. Phys. Lett. 412, 210 (2005).
26. M. J. S. Dewar, E. G. Zoebisch, E. F. Healy, and J. J. P. Stewart, J. Am. Chem. Soc. 107, 3902 (1985).
27. J. J. P. Stewart, J. Comput. Chem. 10, 209 (1989).
28. J. J. P. Stewart, J. Comput. Chem. 10, 221 (1989).
29. S. Stevenson, P. W. Fowler, Th. Heine, J. C. Duchamp, G. Rice, T. Glass, K. Harich, E. Hajdu, R. Bible, and H. C. Dorn, Nature 408, 427 (2003).
30. H. Krause, H. Kuzmany, P. Georgi, L. Dunsch, K. Vietze, and G. Seifert, J. Chem. Phys. 115, 6596 (2001).
31. Th. Heine, K. Vietze, and G. Seifert, Magn. Reson. Chem. 42, S199 (2004).
32. M. Krause, M. Hulman, H. Kuzmany, O. Dubay, G. Kresse, K. Vietze, G. Seifert, C. Wang, and H. Shinohara, Phys. Rev. Lett. 93, 137403 (2004).
33. J. U. Reveles, Th. Heine, and A. Köster, J. Phys. Chem. A 109, 7068 (2005).
34. N. B. Shustova, D. V. Peryshkov, I. V. Kuvychko, Y.-S. Chen, M. A. Mackey, C. E. Coumbe, D. T. Heaps, B. S. Confait, Th. Heine, J. Paige Phillips, S. Stevenson, L. Dunsch, A. A. Popov, S. H. Strauss, and O. V. Boltalina, J. Am. Chem. Soc. 133, 2672 (2011).
35. B. Aradi, B. Hourahine, and Th. Frauenheim, J. Phys. Chem. A 111, 5678 (2007).
36. G. Zheng, H. A. Witek, P. Bobadova-Parvanova, S. Irle, D. G. Musaev, R. Prabhakar, K. Morokuma, M. Lundberg, M. Elstner, C. Köhler, and T. Frauenheim, J. Chem. Theory Comput. 3, 1349 (2007).
37. M. Weinert and J. W. Davenport, Phys. Rev. B 45, 13709 (1992).
38. A. D. Rabuck and G. E. Scuseria, J. Chem. Phys. 110, 695 (1999).
39. ADF 2010 SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands,.
40. TURBOMOLE V6. 2 2010, a development of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, 1989-2007, TURBOMOLE GmbH, since 2007; available from.
41. W. Kutzelnigg and W. Klopper, J. Chem. Phys. 94, 1985 (1991).
42. A. Schäfer, H. Horn, and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992).
43. W. Humphrey, A. Dalke, and K. Schulten, J. Mol. Graphics 14, 33 (1996).
44. L. Laaksonen, J. Mol. Graphics 10, 33 (1992).
45. D. L. Bergman, L. Laaksonene, and A. Laaksonen, J. Mol. Graphics 15, 301 (1997).
46. Y. Yamazaki, K. Nakajima, T. Wakahara, T. Tsuchiya, M. O. Ishitsuka, Y. Maeda, T. Akasaka, M. Waelchli, N. Mizorogi, and S. Nagase, Angew. Chem. Int. Ed. 47, 7905 (2008).
47. K. Kobayashi and S. Nagase, Chem. Phys. Lett. 302, 312 (1999).
48. C. Camacho, H. A. Witek, and R. Cimraglia, J. Chem. Phys. 132, 244396 (2010).
49. M. Lundberg, Y. Sasakura, G. Zheng, and K. Morokuma, J. Chem. Theory Comput. 6, 1413 (2010).