The unimolecular C2 fragmentation of C82: A computational study

International Journal of Mass Spectrometry

Volumn 241, Issue 2-3 SPEC.ISS., 2005, Pages 261-269

  Dolgonos, Grygoriy A ^a   Peslherbe, Gilles H ^a  

^a Gina Cody School of Engineering and Computer Science   (Canada)

Author keywords

Binding energy; C82 fullerenes; DFT calculations; Fragmentation energy; Molecular modeling

Indexed keywords

CARBON;

AB INITIO CALCULATION; ARTICLE; CALCULATION; CHEMISTRY; DENSITY FUNCTIONAL THEORY; ENERGY; FRAGMENTATION REACTION; ISOMER; MATHEMATICAL COMPUTING; MEASUREMENT; RELIABILITY;

EID: 15944412094     PISSN: 13873806     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ijms.2004.12.008     Document Type: Article

References (51)

1. M.S. Dresselhaus, G. Dresselhaus, and P.C. Eklund Science of Fullerenes and Carbon Nanotubes 1996 Academic Press San Diego
2. A. Hirsch Fullerenes and Related Structures 1999 Springer Berlin
3. A. Hirsch, and M. Brettreich Fullerenes: Chemistry and Reactions 2004 Wiley/VCH Weinheim
4. K.M. Kadish, and R.S. Ruoff Fullerenes: Chemistry, Physics, and Technology 2000 Wiley New York
5. P.E. Barran, S. Firth, A.J. Stace, H.W. Kroto, K. Hansen, and E.E.B. Campbell Int. J. Mass. Spectrom. 167 1997 127
6. R. Wörgötter, B. Dünser, P. Scheier, T.D. Märk, M. Foltin, C.E. Klots, J. Laskin, and C. Lifshitz J. Chem. Phys. 104 1996 1225
7. C. Lifshitz Int. J. Mass. Spectrom. 200 2000 423
8. C. Lifshitz Int. J. Mass. Spectrom. 198 2000 1
9. S. Matt, O. Echt, P. Scheier, and T.D. Märk Chem. Phys. Lett. 348 2001 194
10. K. Hansen, and E.E.B. Campbell Int. J. Mass. Spectrom. 233 2004 215
11. C.E. Klots Int. J. Mass Spectrom. Ion Processes 100 1990 457
12. S. Tomita, J.U. Andersen, C. Gottrup, P. Hvelplund, and U.V. Pedersen Phys. Rev. Lett. 87 2001 073401
13. A.D. Boese, and G.E. Scuseria Chem. Phys. Lett. 294 1998 233
14. K. Głuch, S. Matt-Leubner, O. Echt, B. Concina, P. Scheier, and T.D. Märk J. Chem. Phys. 121 2004 2137
15. T. Peres, B.P. Cao, H. Shinohara, and C. Lifshitz Int. J. Mass. Spectrom. 228 2003 181
16. K. Głuch, S. Feil, S. Matt-Leubner, O. Echt, P. Scheier, and T.D. Märk J. Phys. Chem. A 108 2004 6990
17. J. Cioslowski, N. Rao, and D. Moncrieff J. Am. Chem. Soc. 122 2000 8265
18. F. Diederich, R.L. Whetten, C. Thilgen, R. Ettl, I. Chao, and M.M. Alvarez Science 254 1991 1768
19. K. Kikuchi, N. Nakahara, T. Wakabayashi, S. Suzuki, H. Shiromaru, Y. Miyake, K. Saito, I. Ikemoto, M. Kainosho, and Y. Achiba Nature 357 1992 142
20. K. Kikuchi, N. Nakahara, T. Wakabayashi, M. Honda, H. Matsumiya, T. Moriwaki, S. Suzuki, H. Shiromaru, K. Saito, K. Yamauchi, I. Ikemoto, and Y. Achiba Chem. Phys. Lett. 188 1992 177
21. W. Krätschmer, L.D. Lamb, K. Fostiropoulos, and D.R. Huffman Nature 347 1990 354
22. F.H. Hennrich, R.H. Michel, A. Fischer, S. Richard-Schneider, S. Gilb, M.M. Kappes, D. Fuchs, M. Burk, K. Kobayashi, and S. Nagase Angew. Chem. Int. Edit. Engl. 35 1996 1732
23. H.W. Kroto Nature 329 1987 529
24. P.W. Fowler, and D.E. Manolopoulos An Atlas of Fullerenes 1995 Oxford University Press Oxford
25. G. Orlandi, F. Zerbetto, and P.W. Fowler J. Phys. Chem. 97 1993 13575
26. B.L. Zhang, C.Z. Wang, K.M. Ho, C.H. Xu, and C.T. Chan J. Chem. Phys. 98 1993 3095
27. Z. Slanina, S.L. Lee, K. Kobayashi, and S. Nagase J. Mol. Struct. (Theochem.) 339 1995 89
28. G.Y. Sun, and M. Kertesz J. Phys. Chem. A 105 2001 5468
29. K. Kikuchi, N. Nakahara, T. Wakabayashi, S. Suzuki, K. Saito, I. Ikemoto, and Y. Achiba Synth. Met. 56 1993 3208
30. J. Laskin, H.A. Jimenez-Vazquez, R. Shimshi, M. Saunders, M.S. Devries, and C. Lifshitz Chem. Phys. Lett. 242 1995 249
31. G.A. Dolgonos, and G.H. Peslherbe Chem. Phys. Lett. 398 2004 217
32. The CaGe program can be downloaded from http://www.mathematik.uni- bielefeld.de/~CaGe/.
33. N.L. Allinger J. Am. Chem. Soc. 99 1977 8127
34. Hyperchem, Release 7.5, Hypercube Inc., Gainesville, FL 32601, USA.
35. J.J.P. Stewart J. Comp. Chem. 10 1989 209
36. J.J.P. Stewart J. Comp. Chem. 10 1989 221
37. C.C.J. Roothan Rev. Mod. Phys. 23 1951 69
38. A.D. Becke Phys. Rev. A 38 1988 3098
39. C. Lee, W. Yang, and R.G. Parr Phys. Rev. B 37 1988 785
40. W.J. Hehre, L. Radom, P.V.R. Schleyer, and J.A. Pople Ab Initio Molecular Orbital Theory 1986 Wiley New York
41. S. Diaz-Tendero, M. Alcami, and F. Martin J. Chem. Phys. 119 2003 5545
42. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery Jr., R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, N. Rega, P. Salvador, J.J. Dannenberg, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, A.G. Baboul, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, and J.A. Pople Gaussian 98, Revision A.11.4 2002 Gaussian Inc. Pittsburgh, PA
43. A.J. Stone, and D.J. Wales Chem. Phys. Lett. 128 1986 501
44. K. Hedberg, L. Hedberg, D.S. Bethune, C.A. Brown, H.C. Dorn, R.D. Johnson, and M. Devries Science 254 1991 410
45. S.C. O'Brien, Y. Liu, Q. Zhang, J.R. Heath, F.K. Tittel, R.F. Curl, and R.E. Smalley J. Chem. Phys. 84 1985 4074
46. R.L. Murry, D.L. Strout, G.K. Odom, and G.E. Scuseria Nature 366 1993 665
47. O.V. Boltalina, I.N. Ioffe, L.N. Sidorov, G. Seifert, and K. Vietze J. Am. Chem. Soc. 122 2000 9745
48. J.D. Watts, and R.J. Bartlett J. Chem. Phys. 96 1992 6073
49. W. Koch, and M.C. Holthausen A Chemist's Guide to Density Functional Theory 2nd ed. 2001 Wiley/VCH Weinheim p. 97ff
50. C.J. Cramer Essentials of Computational Chemistry. Theories and Models 2002 Wiley Chichester p. 263ff
51. S. Nagase, K. Kobayashi, T. Kato, and Y. Achiba Chem. Phys. Lett. 201 1993 475