Studies on the encapsulation of various anions in different fullerenes using density functional theory calculations and born-oppenheimer molecular dynamics simulation

Journal of Physical Chemistry A

Volumn 115, Issue 42, 2011, Pages 11723-11733

  Ravinder, Pawar ^a   Subramanian, Venkatesan ^a  

^a CENTRAL LEATHER RESEARCH INSTITUTE   (India)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS IN MOLECULES; BORN-OPPENHEIMER MOLECULAR DYNAMICS; CORRELATION FUNCTIONALS; DENSITY FUNCTIONAL THEORY CALCULATIONS; ELECTRON-DENSITY TOPOLOGY; HYBRID EXCHANGE; SMALLER FULLERENES; THREE PARAMETERS;

FULLERENES; MOLECULAR DYNAMICS; NEGATIVE IONS;

DENSITY FUNCTIONAL THEORY;

EID: 80054944229     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp203421v     Document Type: Article

References (57)

1. Kroto, H. W.; Heath, J. R.; Obrien, S. C.; Curl, R. F.; Smalley, R. E. Nature 1985, 318, 162-163
2. Hirsch, A. The Chemistry of the Fullerenes; Thieme: Stuttgart, 1994.
3. The Chemistry of Fullerenes; Taylor, R., Ed., World Scientific: Singapore, 1995.
4. Dresselhaus, M. S.; Dresselhaus, G.; Eklund, P. C. Science of Fullerenes and Carbon Nanotubes; Academic Press: San Diego, CA, 1996.
5. Kadish, K. M.; Ruoff, R. S. Fullerenes; Wiley: New York, 2000.
6. Heath, J. R.; OBrien, S. C.; Zhang, Q.; Liu, Y.; Curl, R. F.; Kroto, H. W.; Tittel, F. K.; Smalley, R. E. J. Am. Chem. Soc. 1985, 107, 7779-7780
7. Chai, Y.; Guo, T.; Jin, C.; Haufler, R. E.; Chibante, L. P. F.; Fure, J.; Wang, L.; Alford, J. M.; Smalley, R. E. J. Phys. Chem. 1991, 95, 7564-7568
8. Weiske, T.; Bohme, D. K.; Hrusak, J.; Kratschmer, W.; Schwarz, H. Angew. Chem., Int. Ed. 1991, 30, 884-886
9. Takata, M.; Umeda, B.; Nishibori, E.; Sakata, M.; Saitot, Y.; Ohno, M.; Shinohara, H. Nature 1995, 377, 46-49
10. Endofullerenes: A New Family of Carbon Cluster; Akasaka, T.; Nagase, S., Eds.; Kluwer: Dordrecht, 2002.
11. Liu, S.; Sun, S. J. Organomet. Chem. 2000, 599, 74-86
12. Guha, S.; Nakamoto, K. Coord. Chem. Rev. 2005, 249, 1111-1132
13. Murata, M.; Murata, Y.; Komatsu, K. Chem. Commun. 2008, 6083-6094
14. Chaur, M. N.; Melin, F.; Ortiz, A. L.; Echegoyen, L. Angew. Chem., Int. Ed. 2009, 48, 7514-7538
15. Yamada, M.; Akasaka, T.; Nagase, S. Acc. Chem. Res. 2010, 43, 92-102
16. Kruse, H.; Grimme, S. J. Phys. Chem. C 2009, 113, 17006-17010
17. Korona, T.; Hesselmann, A.; Dodziuk, H. J. Chem. Theory Comput. 2009, 5, 1585-1596
18. Pinzon, J. R.; Plonska-Brzezinska, M. E.; Cardona, C. M.; Athans, A. J.; Gayathri, S. S.; Guldi, D. M.; Herranz, M. A.; Martin, N.; Torres, T.; Echegoyen, L. Angew. Chem., Int. Ed. 2008, 47, 4173-4176
19. Heflin, J. R.; Marciu, D.; Figura, C.; Wang, S.; Burbank, P.; Stevenson, S.; Dorn, H. C. Appl. Phys. Lett. 1998, 72, 2788-2790
20. Shinohara, H. Rep. Prog. Phys. 2000, 63, 843
21. Mikawa, M.; Kato, H.; Okumura, M.; Narazaki, M.; Kanazawa, Y.; Miwa, N.; Shinohara, H. Bioconjugate Chem. 2001, 12, 510-514
22. Sitharaman, B.; Wilson, L. J. J. Biomed. Nanotechnol. 2007, 3, 342-352
23. Vougioukalakis, G. C.; Roubelakis, M. M.; Orfanopoulos, M. Chem. Soc. Rev. 2010, 39, 817-844
24. Wolfrum, S.; Pinzón, J. R.; Molina-Ontoria, A.; Gouloumis, A.; Martín, N.; Echegoyen, L.; Guldi, D. M. Chem. Commun 2011, 47, 2270-2272
25. Chaur, M. N.; Melin, F.; Ortiz, A. L.; Echegoyen, L. Angew. Chem., Int. Ed. 2009, 48, 7514-7538
26. Osuna, S.; Swart, M.; Sola, M. Phys. Chem. Chem. Phys. 2011, 13, 3585-3603
27. Cioslowski, J.; Fleischmann, E. D. J. Chem. Phys. 1991, 94, 3730-3734
28. Cioslowski, J. J. Am. Chem. Soc. 1991, 113, 4139-4141
29. Cioslowski, J.; Nanayakkara, A. J. Chem. Phys. 1992, 96, 8354-8362
30. Cioslowski, J.; Raghavachari, K. J. Chem. Phys. 1993, 98, 8734-8741
31. De Proft, F.; Alsenoy, C. V.; Geerlings, P. J. Phys. Chem. 1996, 100, 7440-7448
32. Borgoo, A.; Tozer, D. J.; Geerlings, P.; De Proft, F. Phys. Chem. Chem. Phys. 2008, 10, 1404-1410
33. Ramachandran, C. N.; Sathyamurthy, N. Chem. Phys. Lett. 2005, 410, 348-351
34. Shameema, O.; Ramachandran, C. N.; Sathyamurthy, N. J. Phys. Chem. A 2006, 110, 2-4
35. Harneit, W. Phys. Rev. A 2002, 65, 032322-032324
36. Valencia, R.; Rodrguez-Fortea, A.; Clotet, A.; de Graaf, C.; Chaur, M. N.; Echegoyen, L.; Poblet, J. M. Chem.-Eur. J. 2009, 15, 10997-11009
37. Kobayashi, K.; Nagase, S.; Yoshida, M.; Osawa, E. J. Am. Chem. Soc. 1997, 119, 12693-12694
38. Popov, A. A.; Dunsch, L. J. Am. Chem. Soc. 2007, 129, 11835-11849
39. Popov, A. A.; Dunsch, L. Chem.-Eur. J. 2009, 15, 9707-9729
40. Wu, X.; Lu, X J. Am. Chem. Soc. 2007, 129, 2171-2177
41. Jemmis, E. D.; Subramanian, G.; Sastry, G. N.; Mehta, G.; Shirsat, R. N.; Gadre, S. R. J. Chem. Soc., Perkin Trans. 2 1996, 2343-2346
42. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652
43. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789
44. Millam, J. M.; Bakken, V.; Chen, W.; Hase, W. L.; Schlegel, H. B. J. Chem. Phys. 1999, 111, 3800-3805
45. Li, X.; Millam, J. M.; Schlegel, H. B. J. Chem. Phys. 2000, 113, 10062-10067
46. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553-566
47. Bader, R. F. W. Atoms in Molecules: A Quantum Theory; Clarendon Press: Oxford, United Kingdom, 1990.
48. Popelier, P. L. A. Atoms in Molecules: An Introduction; Prentice Hall: New York, 2000.
49. Biegler-Konig, F.; Schonbohm, J.; Derdav, R.; Bayles, D.; Bader, R. F. W. AIM2000, version 1; Bielefeld, Germany, 2000.
50. Morokuma, K.; Kitaura, K. Energy decomposition analysis of molecular iteractions. In Chemical Applications of Atomic and Molecular Electrostatic Potentials; Politzer, P.; Truhlar, D. G., Eds.; Plenum: New York, 1981.
51. Ziegler, T.; Rauk, A. Theor. Chim. Acta 1977, 46, 1-10
52. Ziegler, T.; Rauk, A. Inorg. Chem. 1979, 18, 1558-1565
53. Bickelhaupt, F. M.; Baerends, E. J. In Reviews in Computational Chemistry; Wiley: New York, 2000; Vol. 15.
54. Amsterdam Density Functional (ADF) version 2009.01. http://www.scm.com.
55. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; lifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, Revision E.01; Gaussian, Inc.: Wallingford, CT, 2004.
56. Charkin, O. P.; Klimenko, N. M.; Charkin, D. O.; Mebel, A. M. Russ. J. Inorg. Chem. 2004, 49, 723-733
57. Foresman, J. B.; Frisch, A. E. Exploring Chemistry with Electronic Structure Methods: A Guide to Using Gaussian, 2nd ed.; Gaussian, Inc.: Pittsburgh, PA, 1996; pp 97-110.