Collision-induced fusion of two C60 fullerenes: Quantum chemical molecular dynamics simulations

Physical Review B - Condensed Matter and Materials Physics

Volumn 82, Issue 12, 2010, Pages

  Jakowski, Jacek ^a,b   Irle, Stephan ^c   Morokuma, Keiji ^b,d  

^a Department University of Tennessee   (United States)

^b EMORY UNIVERSITY   (United States)

^c NAGOYA UNIVERSITY   (Japan)

^d KYOTO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 77957738442     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.82.125443     Document Type: Article

References (35)

1. P. Harris, Carbon 45, 229 (2007). 10.1016/j.carbon.2006.09.023
2. G. Fleming and M. Ratner, DOE Report 2007 (unpublished)
3. www.sc.doe.gov/bes/reports/abstracts.html#GC
4. Y. Zhao, B. I. Yakobson, and R. E. Smalley, Phys. Rev. Lett. 88, 185501 (2002). 10.1103/PhysRevLett.88.185501
5. C. L. Nagy, M. V. Diudea, and T. S. Balaban, Reaction Pathways in the Coalescence of Fullerenes (Nova Science, New York, 2005).
6. E. E. B. Campbell and F. Rohmund, Rep. Prog. Phys. 63, 1061 (2000). 10.1088/0034-4885/63/7/202
7. C. Yeretzian, K. Hansen, F. Diederich, and R. L. Whetten, Nature (London) 359, 44 (1992). 10.1038/359044a0
8. E. E. B. Campbell, A. Hielscher, R. Ehlich, V. Schyja, and I. V. Hertel, Nuclear Physics Concepts in the Study of Atomic Cluster Physics, Lecture Notes in Physics Vol. 404 (Springer, Berlin, 1992).
9. E. E. B. Campbell, V. Schyja, R. Ehlich, and I. V. Hertel, Phys. Rev. Lett. 70, 263 (1993). 10.1103/PhysRevLett.70.263
10. T. Guo, P. Nikolaev, A. G. Rinzler, D. Tomanek, D. Colbert, and R. Smalley, J. Phys. Chem. 99, 10694 (1995). 10.1021/j100027a002
11. M. Yoon, Phys. Rev. Lett. 92, 075504 (2004). 10.1103/PhysRevLett.92. 075504
12. C. Jin, K. Suenaga, and S. Iijim, Nat. Nanotechnol. 3, 17 (2008). 10.1038/nnano.2007.406
13. Q. Zhao, F. S. Zhang, and H. Y. Zhou, Sci. China, Ser. G 51, 765 (2008). 10.1007/s11433-008-0077-7
14. J. C. Slater and G. F. Koster, Phys. Rev. 94, 1498 (1954). 10.1103/PhysRev.94.1498
15. D. Porezag, T. Frauenheim, T. Köhler, G. Seifert, and R. Kaschner, Phys. Rev. B 51, 12947 (1995). 10.1103/PhysRevB.51.12947
16. M. Elstner, D. Porezag, G. Jungnickel, J. Elsner, M. Haugk, T. Frauenheim, S. Suhai, and G. Seifert, Phys. Rev. B 58, 7260 (1998). 10.1103/PhysRevB.58.7260
17. J. Sokoloff, Ann. Phys. 45, 186 (1967). 10.1016/0003-4916(67)90122-4
18. N. D. Mermin, Phys. Rev. 137, A1441 (1965). 10.1103/PhysRev.137.A1441
19. S. Spadoni, L. Colombo, P. Milani, and G. Benedek, Europhys. Lett. 39, 269 (1997). 10.1209/epl/i1997-00346-7
20. M. Rao, Science 259, 955 (1993).
21. A. Alavi, J. Kohanoff, M. Parrinello, and D. Frenkel, Phys. Rev. Lett. 73, 2599 (1994). 10.1103/PhysRevLett.73.2599
22. R. M. Wentzcovitch, J. L. Martins, and P. B. Allen, Phys. Rev. B 45, 11372 (1992). 10.1103/PhysRevB.45.11372
23. M. Weinert and J. W. Davenport, Phys. Rev. B 45, 13709 (1992). 10.1103/PhysRevB.45.13709
24. J. Jakowski and K. Morokuma, J. Chem. Phys. 130, 224106 (2009). 10.1063/1.3152120
25. G. J. Martyna, M. L. Klein, and M. Tuckerman, J. Chem. Phys. 97, 2635 (1992). 10.1063/1.463940
26. H. A. Witek, S. Irle, G. Zhen, W. A. de Jong, and K. Morokuma, J. Chem. Phys. 125, 214706 (2006). 10.1063/1.2370877
27. T. A. Niehaus, S. Suhai, F. DellaSala, P. Lugli, M. Elstner, G. Seifert, and T. Frauenheim, Phys. Rev. B 63, 085108 (2001). 10.1103/PhysRevB.63.085108
28. F. Rohmund, E. E. B. Campbell, O. Knospe, G. Seifert, and R. Schmidt, Phys. Rev. Lett. 76, 3289 (1996). 10.1103/PhysRevLett.76.3289
29. For all carbon atoms of a given structure, we calculated number of other carbons connected to it. We denote isolated carbons as s p 0, carbons with up to two other carbons connected as s p 1, carbons with connectivity equal three as s p 2 while carbons with four other carbons connected as s p 3.
30. E. Hernández, V. Meunier, B. W. Smith, R. Rurali, H. Terrones, M. Buongiorno Nardelli, M. Terrones, D. E. Luzzi, and J.-C. Charlier, Nano Lett. 3, 1037 (2003). 10.1021/nl034283f
31. M. Terrones, H. Terrones, F. Banhart, J.-C. Charlier, and P. M. Ajayan, Science 288, 1226 (2000). 10.1126/science.288.5469.1226
32. D. E. Luzzi and B. W. Smith, Carbon 38, 1751 (2000). 10.1016/S0008- 6223(00)00088-9
33. L. D. Strout, R. L. Murry, C. Xu, W. C. Eckhoff, G. K. Odom, and G. E. Scuseria, Chem. Phys. Lett. 214, 576 (1993). 10.1016/0009-2614(93)85686-I
34. S. Irle, G. Zheng, Z. Wang, and K. Morokuma, J. Phys. Chem. B 110, 14531 (2006). 10.1021/jp061173z
35. C. E. Klots, Z. Phys. D: At., Mol. Clusters 20, 105 (1991). 10.1007/BF01543949