Properties of the TDAE Molecule Within Density-Functional Theory

Journal of Cluster Science

Volumn 10, Issue 4, 1999, Pages 557-571

  Pederson, Mark R ^a   Laouini, N ^b  

^a NAVAL RESEARCH LABORATORY   (United States)

^b MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG   (Germany)

Author keywords

Density functional theory; Magnetism; TDAE C60 cluster

Indexed keywords

EID: 0033444136     PISSN: 10407278     EISSN: None     Source Type: Journal    
DOI: 10.1023/A:1021961209684     Document Type: Article

References (43)

1. H. Bock, H. Borrmann, Z. Havlas, H. Oberhammer, K. Ruppert, and A. Simon (1991). Angew. Chem. Int. Ed. Eng. 30, 1678.
2. P. M. Allemand, K. C. Khemani, A. Koch, F. Wudl, K. Holczer, S. Donovan, G. Grüner, and J. D. Thompson (1991). Science 253, 302.
3. P. W. Stephens, D. Cox, J. W. Lauher, L. Mihaly, J. B. Wiley, P. M. Allemand, A. Hirsch, K. Holczer, Q. Li, J. D. Thompson, and F. Wudl (1992). Nature 355, 331.
4. K. Tanaka, A. A. Zakhidov, K. Yoshizawa, K. Okahara, T. Yamabe, and K. Yukushi (1993). Phys. Rev. B 47, 7554.
5. R. Seshadri, A. Rastogi, S. V. Bhat, S. Ramasesha, and C. N. R. Rao (1993). Solid State Commun. 85, 971.
6. R. Blinc, P. Cevc, D. Arcon, D. Mihailovic, and P. Venturini (1994). Phys. Rev. B 50, 13051.
7. R. Blinc, J. Dolinsek, D. Arcon, D. Mihailovic, and P. Venturini (1994). Solid State Commun. 89, 487.
8. A. Mrzel, P. Cevc, A. Omerzu, and D. Mihailovic (1996). Phys. Rev. B 53, R2922.
9. R. Blinc, K. Pokhodnia, P. Cevc, D. Arcon, A. Omerzu, D. Mihailovic, P. Venturini, L. Golic, Z. Trontelj, J. Luznik, J. Jeglicic, and J. Prinat (1996). Phys. Rev. Lett. 76, 523.
10. D. Mihailovic, P. Venturini, A. Hassanien, J. Gasperic, K. Lutar, and S. Milicev, in H. Kuzmany, J. Fink, M. Mehring, and S. Roth (eds.), Proceedings of the International Winterschool of Novel Materials, Kirchberg (World Scientific, Singapore, 1994), p. 275.
11. D. Mihailovic, V. Krasevec, D. Arcon, K. Lutar, P. Venturini, and P. Cevc, in H. Kuzmany, J. Fink, M. Mehring, and S. Roth (eds.), Proceedings of the International Winterschool of Novel Materials, Kirchherg (World Scientific, Singapore, 1994), p. 289.
12. R. Blinc, J. Dolinsek, D. Arcon, D. Mihailovic, and P. Venturini, in press.
13. G. Sparn, J. D. Thompson, P. M. Allemand, Q. Li, F. Wudl, K. Holczer, and P. W. Stephen (1992). Solid State Commun. 82, 779.
14. A. Schilder, H. Klos, I. Rystau, W. Schütz, and B. Gotschy (1994). Phys. Rev. Lett. 73, 1299; F. Bommeli, L. Degiorgi, P. Wachter, D. Mihailovic, A. Hassanien, P. Venturini, M. Schreiber, and F. Diederich (1995). Phys. Rev. B 51, 1366.
15. A. Schilder, H. Klos, I. Rystau, W. Schütz, and B. Gotschy (1994). Phys. Rev. Lett. 73, 1299; F. Bommeli, L. Degiorgi, P. Wachter, D. Mihailovic, A. Hassanien, P. Venturini, M. Schreiber, and F. Diederich (1995). Phys. Rev. B 51, 1366.
16. R. Blinc, P. Cevc, D. Arcon, J. Dolinsek, J. Mihailovic, and P. Venturini, in H. Kuzmany, J. Fink, M. Mehring, and S. Roth (eds.), Proceedings of the International Winterschool of Novel Materials, Kirchherg (World Scientific, Singapore, 1994), p. 283.
17. M. R. Pederson and A. A. Quong (1992). Phys. Rev. B 46, 12906.
18. V. P. Antropov, O. Gunnarsson, and O. Jepsen (1992). Phys. Rev. B 46, 13647; V. de Coulon, J. L. Martins, and F. Reuse (1992). Phys. Rev. B 45, 13671.
19. V. P. Antropov, O. Gunnarsson, and O. Jepsen (1992). Phys. Rev. B 46, 13647; V. de Coulon, J. L. Martins, and F. Reuse (1992). Phys. Rev. B 45, 13671.
20. S. Satpathy, V. P. Antropov, O. K. Andersen, O. Jepsen, O. Gunnarsson, and A. I. Liechtenstein (1992). Phys. Rev. B 46, 1773; N. Laouini, O. K. Andersen, and O. Gunnarsson (1995). Phys. Rev. B 51 17446.
21. S. Satpathy, V. P. Antropov, O. K. Andersen, O. Jepsen, O. Gunnarsson, and A. I. Liechtenstein (1992). Phys. Rev. B 46, 1773; N. Laouini, O. K. Andersen, and O. Gunnarsson (1995). Phys. Rev. B 51 17446.
22. S. C. Erwin and M. R. Pederson (1991). Phys. Rev. Lett. 67, 1610.
23. O. Gunnarsson, S. Satpathy, O. Jepsen, and O. K. Andersen (1991). Phys. Rev. Lett. 67, 3002.
24. S. C. Erwin and W. E. Pickett (1991). Science 254, 842; Y. N. Xu, M. Z. Huang, and W. Y. Ching (1992). Phys. Rev. B 46, 4241.
25. S. C. Erwin and W. E. Pickett (1991). Science 254, 842; Y. N. Xu, M. Z. Huang, and W. Y. Ching (1992). Phys. Rev. B 46, 4241.
26. N. Troullier and J. L. Martins (1992). Phys. Rev. B 46, 1754.
27. A. A. Quong, M. R. Pederson, and J. L. Feldman (1993). Solid State Commun. 87, 535; M. R. Pederson, A. A. Quong, J. Q. Broughton, and J. L. Feldman (1994). Comput. Mat. Sci. 2, 536.
28. A. A. Quong, M. R. Pederson, and J. L. Feldman (1993). Solid State Commun. 87, 535; M. R. Pederson, A. A. Quong, J. Q. Broughton, and J. L. Feldman (1994). Comput. Mat. Sci. 2, 536.
29. P. Zhou, K. A. Wang, A. M. Rao, P. C. Eklund, G. Dresselhaus, and M. S. Dresselhaus (1992). Phys. Rev. B 45, 10838.
30. M. Schlüter, M. Lannoo, M. Needels, G. A. Baraff, and D. Tomanek (1992). J. Phys. Chem. Solids 53, 1473.
31. D. Porezag and M. R. Pederson (1996). Phys. Rev. B 54, 7830.
32. P. Hohenberg and W. Kohn (1964). Phys. Rev. B 136, 864; W. Kohn and L. J. Sham (1965). Phys. Rev. A 140, 1133; For a review see, e.g., R. O. Jones and O. Gunnarsson (1989). Rev. Mod. Phys. 61, 689.
33. P. Hohenberg and W. Kohn (1964). Phys. Rev. B 136, 864; W. Kohn and L. J. Sham (1965). Phys. Rev. A 140, 1133; For a review see, e.g., R. O. Jones and O. Gunnarsson (1989). Rev. Mod. Phys. 61, 689.
34. P. Hohenberg and W. Kohn (1964). Phys. Rev. B 136, 864; W. Kohn and L. J. Sham (1965). Phys. Rev. A 140, 1133; For a review see, e.g., R. O. Jones and O. Gunnarsson (1989). Rev. Mod. Phys. 61, 689.
35. M. R. Pederson and A. A. Jackson (1990). Phys. Rev. B 41 7453; K. A. Jackson and M. R. Pederson (1990). Phys. Rev. B 42 3276; M. R. Pederson (1994). Chem. Phys. Lett. 230, 54.
36. M. R. Pederson and A. A. Jackson (1990). Phys. Rev. B 41 7453; K. A. Jackson and M. R. Pederson (1990). Phys. Rev. B 42 3276; M. R. Pederson (1994). Chem. Phys. Lett. 230, 54.
37. M. R. Pederson and A. A. Jackson (1990). Phys. Rev. B 41 7453; K. A. Jackson and M. R. Pederson (1990). Phys. Rev. B 42 3276; M. R. Pederson (1994). Chem. Phys. Lett. 230, 54.
38. H. Bock and B. Solouki (unpublished), as quoted in Ref. 1. H. Bock, H. Borstmann, Z. Havlas, H. Oberhammer, K. Ruppert, and A. Simon (1991). Angew. Chem. Int. Ed. Eng. 30, 1678.
39. B. Cetinkaya, G. H. King, S. S. Krishnamurthy, M. F. Lappert, and J. B. Pedley (1971). J. Chem. Soc. Chem. Commun. 1370.
40. M. R. Pederson, K. Jackson, D. Porezag, Z. Hajnal, and Th. Frauenheim (1996). Phys. Rev. B 54, 2863.
41. R. L. Hettich, R. N. Compton, and R. H. Ritchie (1991). Phys. Rev. Lett. 67, 1242.
42. C. Pan, M. P. Sampson, Y. Chai, R. H. Hauge, and J. L. Margrave (1991). J. Phys. Chem. 96, 2944.
43. 60 molecules is 0.4 eV per dimer which is is reasonable agreement with the experimental estimate of 0.28 eV dimer.