Broken inter-C 60 bonds as the cause of magnetism in polymeric C 60: A density functional study using C 60 dimers

Journal of Physical Chemistry A

Volumn 109, Issue 23, 2005, Pages 4979-4982

  Ribas Ariño, Jordi ^a   Curioni, Alessandro ^b   Andreoni, Wanda ^b   Novoa, Juan J ^a,c  

^a UNIVERSITY OF BARCELONA   (Spain)

^b IBM RESEARCH ZURICH   (Switzerland)

^c IBM RESEARCH   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BOND-BREAKING PROCESSES; MAGNETIC POLYMERS; POTENTIAL ENERGY SURFACES (PES); WAVE FUNCTIONS;

CHEMICAL BONDS; DERIVATIVES; FULLERENES; MAGNETISM; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION;

DIMERS;

EID: 21744449450     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp050753d     Document Type: Article

References (46)

1. Makarova, T. L.; Sundqvist, B.; Hohne, R.; Esquinazi, P.; Kopelevich, Y. ; Scharff, P.; Davydov, V. A.; Kashevarova, L. S.; Rakhmanina, A. V. Nature 2001, 413, 716.
2. Höhne, R.; Esquinazi, P. Adv. Mater. 2002, 14, 753.
3. Wood, R. A.; Lewis, M. H.; Lees, M. R.; Bennington, S. M.; Cain, M. G.; Kitamura, N. J. Phys.: Condens. Matter 2002, 14, L385.
4. Makarova, T. L.; Sundqvist, B.; Kopelevichm, Y. Synth. Met. 2003, 137, 1335.
5. Narozhnyi, V. N.; Muller, K. H.; Eckert, D.; Teresiak, A.; Dunsch, L.; Davidov, V. A.; Kashevarova, L. S.; Rakhmanina, A. V. Physica B 2003, 329-333, 1217.
6. Han, K. H.; Speman, D.; Höhne, R.; Setzer, A.; Makarova, T.; Esquinazi, P.; Buz, T. Carbon 2003, 41, 785.
7. Wood, R. A.; Lewis, M. H.; Lees, M. R.; Bennington, S. M.; Cain, M. G.; Kitamura, N. J. Phys.: Condens. Matter 2002, 14, L385-L391.
8. Andriotis, A. N.; Menon, M.; Sheetz, R. M.; Chernozatonskii, L. Phys. Rev. Lett. 2003, 90, 026801.
9. Kim, Y. H.; Choi, J.; Chang, K. J.; Tomanek, D. Phys. Rev. B 2003, 68, 125420.
10. 60 links are formed. No net magnetization was found for these open-cage systems. However, when H atoms are added in some parts of the cages, ferromagnetic interactions are detected.
11. Ribas-Ariño, J.; Novoa, J. J. Angew. Chem., Int. Ed. Engl. 2004, 43, 577.
12. Ribas-Ariño, J.; Novoa, J. J. J. Phys. Chem. Solids 2004, 65, 787.
13. Belavin, V. V.; Bulusheva, L. G.; Okotrub, A. V.; Makarova, T. L. Phys. Rev. B 2004, 70, 155402.
14. Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford University Press: Oxford, U.K., 1994.
15. 0 state, see, for example Xu, C. H.; Scuseria, G. E. Phys. Rev. Lett. 1995, 74, 274;
16. Porezag, D.; Pederson, M. R.; Frauenheim, Th.; Köhler, Th. Phys. Rev. B 1995, 52, 14963;
17. Kürti, J.; Németh, K. Chem. Phys. Lett. 1996, 256, 119;
18. Osawa, S.; Sakai, M.; Osawa, E. J. Phys. Chem. A 1997, 101, 1378;
19. Ozaki, T.; Iwasa, Y.; Mitani, T. Chem. Phys. Lett. 1998, 285, 289.
20. CPMD, version 3.5.2, Copyright IBM Corporation 1990-2005, Copyright MPI für Festkörperforschung Stuttgart 1997-2001.
21. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
22. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
23. Troullier, N.; Martins, J. L. Phys. Rev. B 1991, 43, 1993.
24. 3.
25. For a review, see Andreoni, W. Annu. Rev. Phys. Chem. 1998, 49, 405.
26. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98; Gaussian, Inc.: Pittsburgh, PA, 1998.
27. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
28. Noodlemann, L. J. Chem. Phys. 1981, 74, 5737.
29. Noodlemann, L.; Davidson, E. R. Chem. Phys. 1986, 109, 131.
30. (a) Bernandi, F.; Olivucci, M.; Robb, M. A. Acc. Chem. Res. 1990, 23, 405.
31. (b) Bernardi, F.; Bottoni, A.; Olivucci, M.; Venturini, A.; Robb, M. A. J. Chem. Soc., Faraday Trans. 1994, 90, 1617.
32. Similar agreement between the broken-symmetry and CASSCF potential energy surfaces have already been reported in the literature. See, for instance, Goldstein, E.; Beno, B.; Houk, K. N. J. Am. Chem. Soc. 1996, 118, 6036.
33. Nunez-Regueiro, M.; Monceau, P.; Rassat, A.; Bernier, P.; Zahab, A. Nature 1991, 354, 289.
34. Rao, A. M.; Zhou, P.; Wang, K. A.; Hager, G. T.; Holden, J. M.; Wang, Y. ; Lee, W. T.; Bi, X.-X.; Eklund, P. C.; Cornett, D. S.; Duncan, M. A.; Amster, I. J. Science 1993, 259, 955.
35. Wang, G.-W.; Komatsu, K.; Murata, Y.; Shiro, M. Nature 1997, 387, 583.
36. Nuñez-Regueiro, M.; Marques, L.; Hodeau, J.-L.; Béthoux, O. ; Perroux, M. Phys. Rev. Lett. 1995, 74, 278.
37. (a) Bachilo, S. M.; Benedetto, A. F.; Weisman, R. B. J. Phys. Chem. A 2001, 705, 9845.
38. (b) Yamaguchi, S.; Funayama, T.; Ohba, Y.; Paul, P.; Reed, C. A.; Fujiwara, K.; Komatsu, K. Chem. Phys, Lett. 2002, 363, 199.
39. Wasielevski, M. R.; O'Neil, M. P.; Lykke, K. R.; Pellin, M. J.; Gruen, D. M. J. Am. Chem. Soc. 1991, 113, 2772.
40. F is 2.6 kcal/mol).
41. Makarova, T. L. Semiconductors 2001, 35, 257.
42. -1, respectively, which are small but nonnegligible values. The procedure outlined in ref 33, as implemented in GAMESS (ref 34), was employed.
43. Matsunaga, N.; Koseki, S.; Gordon, M. S. J. Chem. Phys. 1996, 104, 7988.
44. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S. J.; Windus, T. L.; Dupuis, M.; Montgomery, J. A. J. Comput. Chem. 1993, 14, 1347.
45. Wurz, P.; Lykke, K. R. Chem. Phys. 1994, 184, 335.
46. Yi, J.-Y.; Bernholc, J. J. Chem. Phys. 1992, 96, 8634.