Rotational dynamics and polymerization of C60 in C60 -cubane crystals: A molecular dynamics study

Journal of Chemical Physics

Volumn 129, Issue 6, 2008, Pages

  Coluci, V R ^a   Sato, F ^a   Braga, S F ^a   Skaf, M S ^a   Galvao D S ^a  

^a UNIVERSITY OF CAMPINAS   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

AROMATIC HYDROCARBONS; CARBON; CHEMICAL REACTIONS; COPOLYMERIZATION; CRYSTALLOGRAPHY; DISTRIBUTION FUNCTIONS; ELECTRONIC DENSITY OF STATES; FULLERENES; MOLECULAR CRYSTALS; MOLECULAR DYNAMICS; MONOMERS; NANOSTRUCTURES; POLYMERIZATION; POLYMERS; POWDERS; QUANTUM CHEMISTRY; ROTATIONAL FLOW;

C60 FULLERENE; C60-FULLERENES; COPOLYMERIZATION PROCESS; CRYSTALLINE PHASES; CUBANES; DIFFUSIVE DYNAMICS; DISORDERED STRUCTURES; ELECTRONIC DENSITIES; INTERMOLECULAR DYNAMICS; POLYMERIZATION PROCESSES; RADIAL DISTRIBUTION FUNCTION; ROTATIONAL DYNAMICS; ROTATIONAL MOTIONS; TIGHT-BINDING MOLECULAR DYNAMICS SIMULATIONS;

DYNAMICS;

EID: 49749147516     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2965885     Document Type: Article

References (53)

1. H. W. Kroto, J. R. Heath, S. C. O'Brien, R. F. Curl, and R. E. Smalley, Nature (London) 0028-0836 10.1038/318162a0 318, 162 (1985).
2. M. S. Dresselhaus, G. Dresselhaus, and P. C. Eklund, Science of Fullerenes and Carbon Nanotubes (Academic, San Diego, CA, 1995).
3. P. A. Heiney, J. E. Fischer, A. R. McGhie, W. J. Romanow, A. M. Denenstein, J. P. McCauley, Jr., A. B. Smith, and D. E. Cox, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.66.2911 66, 2911 (1991).
4. S. Saito and A. Oshiyama, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett. 66.2637 66, 2637 (1991).
5. B. Sundqvist, Adv. Phys. 0001-8732 10.1080/000187399243464 48, 1 (1999).
6. Y. Iwasa, T. Arima, R. M. Fleming, T. Siegrist, O. Zhou, R. C. Haddon, L. J. Rothberg, K. B. Lyons, H. L. Carter, Jr., A. F. Hebard, R. Tycko, G. Dabbagh, J. J. Krajewski, G. A. Thomas, and T. Yagi, Science 0036-8075 10.1126/science.264.5165.1570 264, 1570 (1994).
7. M. Núez-Regueiro, L. Marques, J. -L. Hodeau, O. B́thoux, and M. Perroux, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.74.278 74, 278 (1995).
8. C. Goze, F. Rachdi, L. Hajji, M. Núez-Regueiro, L. Marques, J. -L. Hodeau, and M. Mehring, Phys. Rev. B 0163-1829 10.1103/PhysRevB.54.R3676 54, R3676 (1996).
9. A. V. Talyzin, L. S. Dubrovinsky, T. Le Bihan, and U. Jansson, Phys. Rev. B 0163-1829 10.1103/PhysRevB.65.245413 65, 245413 (2002).
10. A. M. Rao, P. Zhou, K. A. Wang, G. T. Hager, J. M. Holden, U. Wang, W. T. Lee, X. X. Bi, P. C. Eklund, D. S. Cornett, M. A. Duncan, and I. J. Amster, Science 259, 955 (1993). 0036-8075
11. K. Ranjan, K. Dharamvir, and V. K. Jindal, Physica B (Amsterdam) 371, 232 (2006). 0921-4526
12. C. H. Pennington and V. A. Stenger, Rev. Mod. Phys. 0034-6861 10.1103/RevModPhys.68.855 68, 855 (1996).
13. D. Varshney, M. Varshney, R. K. Singhb, and R. Mishraa, J. Phys. Chem. Solids 0022-3697 10.1016/S0022-3697(98)00327-8 60, 579 (1999).
14. A. N. Aleksandrovskii, V. G. Gavrilko, V. B. Eselson, V. G. Manzhelii, B. G. Udovidchenko, V. P. Maletskiy, and B. Sundqvist, Low Temp. Phys. 1063-777X 10.1063/1.1430848 27, 1033 (2001).
15. T. B. Tang and M. Gu, Phys. Solid State 1063-7834 10.1134/1.1470544 44, 631 (2002).
16. Yu. M. Shul'ga, V. M. Martynenko, A. F. Shestakov, S. A. Baskakov, S. V. Kulikov, V. N. Vasilets, T. L. Makarova, and Yu. G. Morozov, Russ. Chem. Bull. 55, 687 (2006).
17. P. E. Eaton, Angew. Chem., Int. Ed. Engl. 0570-0833 10.1002/anie. 199214211 31, 1421 (1992).
18. S. Pekker, É. Kováts, G. Oszlányi, Gy. B́nyei, G. Klupp, G. Bortel, I. Jalsovszky, E. Jakab, F. Borondics, K. Kamarás, M. Bokor, G. Kriza, K. Tompa, and G. Faigel, Nat. Mater. 1476-1122 10.1038/nmat1468 4, 764 (2005).
19. É. Kováts, G. Klupp, E. Jakab,. Pekker, K. Kamarás, I. Jalsovszky, and S. Pekker, Phys. Status Solidi B 0370-1972 10.1002/pssb.200669195 243, 2985 (2006).
20. S. Pekker, É. Kováts, G. Oszlányi, Gy. B́nyei, G. Klupp, G. Bortel, I. Jalsovszky, E. Jakab, F. Borondics, K. Kamarás, and G. Faigel, Phys. Status Solidi B 0370-1972 10.1002/pssb.200669136 243, 3032 (2006).
21. A. Iwasiewicz-Wabnig, B. Sundqvist, É. Kováts, I. Jalsovszky, and S. Pekker, Phys. Rev. B 0163-1829 10.1103/PhysRevB.75.024114 75, 024114 (2007).
22. A. D. MacKerell, Jr., D. Bashford, M. Bellott, R. L. Dunbrack, Jr., J. D. Evanseck, M. J. Field, S. Fischer, J. Gao, H. Guo, S. Ha, D. Joseph-McCarthy, L. Kuchnir, K. Kuczera, F. T. K. Lau, C. Mattos, S. Michnick, T. Ngo, D. T. Nguyen, B. Prodhom, W. E. Reiher III, B. Roux, M. Schlenkrich, J. C. Smith, R. Stote, J. Straub, M. Watanabe, J. Wiorkiewicz-Kuczera, D. Yin, and M. Karplus, J. Phys. Chem. B 1089-5647 10.1021/jp973084f 102, 3586 (1998).
23. J. C. Phillips, R. Braun, W. Wang, J. Gumbart, E. Tajkhorshid, E. Villa, C. Chipot, R. D. Skeel, L. Kale, and K. Schulten, J. Comput. Chem. 0192-8651 10.1002/jcc.20289 26, 1781 (2005).
24. A. Brünger, C. B. Brooks, and M. Karplus, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(84)80098-6 105, 495 (1984).
25. D. Frenkel and B. Smit, Understanding Molecular Simulation: From Algorithms to Applications (Academic, San Diego, CA, 2002).
26. D. W. Brenner, Phys. Rev. B 0163-1829 10.1103/PhysRevB.42.9458 42, 9458 (1990).
27. D. Porezag, T. Frauenheim, T. Kohler, G. Seifert, and R. Kaschner, Phys. Rev. B 0163-1829 10.1103/PhysRevB.51.12947 51, 12947 (1995).
28. R. Rurali and E. Hernandez, Comput. Mater. Sci. 0927-0256 10.1016/S0927-0256(03)00100-9 28, 85 (2003).
29. H. Terrones, M. Terrones, E. Hernandez, N. Grobert, J. C. Charlier, and P. M. Ajayan, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.84.1716 84, 1716 (2000).
30. E. Hernandez, V. Meunier, B. W. Smith, R. Rurali, H. Terrones, M. B. Nardelii, M. Terrones, D. E. Luzzi, and J. -C. Charlier, Nano Lett. 1530-6984 10.1021/nl034283f 3, 1037 (2003).
31. J. M. Sanz-Serna and M. P. Calvo, Numerical Hamiltonian Problems (Chapman and Hall, New York, 1995).
32. S. D. Bond, B. J. Leimkuhler, and B. B. Laird, J. Comput. Phys. 0021-9991 10.1006/jcph.1998.6171 151, 114 (1999).
33. See EPAPS Document No. E-JCPSA6-129-508832 for the movie mentioned in the text. For more information on EPAPS, see http://www.aip.org/pubservs/epaps. html.
34. B. J. Berne and R. Pecora, Dynamic Light Scattering: With Applications to Chemistry, Biology, and Physics (Dover, Mineola, NY, 2000).
35. G. Williams, Chem. Soc. Rev. 0306-0012 10.1039/cs9780700089 7, 89 (1978).
36. R. Witt, L. Sturz, A. Dolle, and F. M.-Plathe, J. Phys. Chem. A 1089-5639 10.1021/jp000201p 104, 5716 (2000).
37. Z. Gamba and B. M. Powell, J. Chem. Phys. 0021-9606 10.1063/1.472111 105, 2436 (1996).
38. M. Winterlich, R. Böhmer, G. Diezemann, and H. Zimmermann, J. Chem. Phys. 0021-9606 10.1063/1.2013254 123, 094504 (2005).
39. R. D. Johnson, C. S. Yannoni, H. C. Dorn, J. R. Salem, and D. S. Bethune, Science 0036-8075 10.1126/science.255.5049.1235 255, 1235 (1992).
40. R. Tycko, G. Dabbagh, R. M. Fleming, R. C. Haddon, A. V. Makhija, and S. M. Zahurak, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.67.1886 67, 1886 (1991).
41. The fitting for the range of 241-331 K for the reorientational correlation time τr in picoseconds is τr =0.81 exp (695/T), where T is the temperature in kelvins (Ref.).
42. Z. Li and S. L. Anderson, J. Phys. Chem. A 107, 1162 (2003), and references therein. 1089-5639
43. Density functional theory calculations were performed with the SIESTA code (Refs.) in the local density approximation based on the Perdew-Zunger construction (Ref.) with the pseudopotential generated according to the Troullier-Martins scheme (Ref.). The standard double zeta plus polarization basis was used. Both pseudopotential and basis set were optimized according to Junqueira, (Ref.).
44. D. Sanchez-Portal, P. Ordejón, E. Artacho, and J. M. Soler, Int. J. Quantum Chem. 65, 453 (1997).
45. J. Soler, E. Artacho, J. D. Gale, A. García, J. Junquera, P. Ordejón, and D. Sanchez-Portal, J. Phys.: Condens. Matter 0953-8984 10.1088/0953-8984/14/11/302 14, 2745 (2002).
46. J. P. Perdew and A. Zunger, Phys. Rev. B 0163-1829 10.1103/PhysRevB.23. 5048 23, 5048 (1981).
47. N. Troullier and J. L. Martins, Phys. Rev. B 0163-1829 10.1103/PhysRevB.43.1993 43, 1993 (1991).
48. J. Junquera, Ó. Paz, D. Sánchez-Portal, and E. Artacho, Phys. Rev. B 0163-1829 10.1103/PhysRevB.64.235111 64, 235111 (2001).
49. H. D. Martin, T. Urbanek, P. Pfohler, and R. Walsh, J. Chem. Soc., Chem. Commun. 1985, 964.
50. H. D. Martin, T. Urbanek, and R. Walsh, J. Am. Chem. Soc. 107, 5532 (1985). 0002-7863
51. H. D. Martin, P. Pfohler, T. Urbanek, and R. Walsh, Chem. Ber. 116, 1415 (1983). 0009-2940
52. S. Han, M. Yoon, S. Berber, N. Park, E. Osawa, J. Ihm, and D. Tománek, Phys. Rev. B 0163-1829 10.1103/PhysRevB.70.113402 70, 113402 (2004).
53. F. Li, D. Ramage, J. S. Lannin, and J. Conceicao, Phys. Rev. B 44, 13167 (1991).