Stability computations for isomers of La@C n (n = 72, 74, 76)

Molecules

Volumn 17, Issue 11, 2012, Pages 13146-13156

  Slanina, Zdeněk ^a   Uhlík, Filip ^b   Lee, Shyi Long ^c   Adamowicz, Ludwik ^d   Akasaka, Takeshi ^a   Nagase, Shigeru ^e  

^a UNIVERSITY OF TSUKUBA   (Japan)

^b CHARLES UNIVERSITY   (Czech Republic)

^c NATIONAL CHUNG CHENG UNIVERSITY   (Taiwan)

^d The University of Arizona   (United States)

^e KYOTO UNIVERSITY   (Japan)

Author keywords

DFT computations; Gibbs energy evaluations; IPR and non IPR fullerene cages; Isomeric stabilities; Metallofullerenes

Indexed keywords

FULLERENE DERIVATIVE;

ALGORITHM; ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; ISOMERISM; QUANTUM THEORY; THERMODYNAMICS;

ALGORITHMS; COMPUTER SIMULATION; FULLERENES; ISOMERISM; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION; QUANTUM THEORY; THERMODYNAMICS;

EID: 84870234257     PISSN: None     EISSN: 14203049     Source Type: Journal    
DOI: 10.3390/molecules171113146     Document Type: Article

References (56)

1. Achiba, Y.; Kikuchi, K.; Aihara, Y.; Wakabayashi, T.; Miyake, Y.; Kainosho, M. Trends in Large Fullerenes: Are They Balls or Tubes. In The Chemical Physics of Fullerenes 10 (and 5) Years Later; Andreoni, W., Ed.; Kluwer Academic Publishers: Dordrecht, Netherlands, 1996; pp. 139-147.
2. Diener, M.; Alford, J. Isolation and properties of small-bandgap fullerenes. Nature 1998, 393, 668-671.
3. 72. Chem. Lett. 2004, 33, 1008-1009.
4. 72 having a non-IPR carbon cage. J. Am. Chem. Soc. 2006, 128, 14228-14229.
5. 74. J. Am. Chem. Soc. 1998, 120, 6806-6807.
6. Okazaki, T.; Lian, Y.; Gu, Z.; Suenaga, K.; Shinohara, H. Isolation and spectroscopic characterization of Sm-containing metallofullerenes. Chem. Phys. Lett. 2000, 320, 435-440.
7. 76. Z. Anorg. Allgem. Chem. 2005, 631, 126-130.
8. 74. J. Am. Chem. Soc. 2004, 126, 14428-14434.
9. Chai, Y.; Guo, T.; Jin, C.; Haufler, R.; Chibante, L.; Fure, J.; Wang, L.; Alford, J.; Smalley, R. Fullerenes with Metals Inside. J. Phys. Chem. 1991, 95, 7564-7568.
10. 74. J. Am. Chem. Soc. 2005, 127, 9684-9685.
11. 74. J. Phys. Chem. B 2004, 108, 13972-13976.
12. Xu, J.; Lu, X.; Zhou, X.; He, X.; Shi, Z.; Gu, Z. Synthesis, isolation, and spectroscopic characterization of ytterbium-containing metallofullerenes. Chem. Mater. 2004, 16, 2959-2964.
13. 2n Fractions. Anal. Chem. 1994, 66, 2675-2679.
14. Tagmatarchis, N.; Aslanis, E.; Prassides, K.; Shinohara, H. Mono-, di- and trierbium endohedral metallofullerenes: Production, separation, isolation, and spectroscopic study. Chem. Mater. 2001, 13, 2374-2379.
15. Moro, L.; Ruoff, R.; Becker, C.; Lorents, D.; Malhotra, R. Studies of metallofullerene primary soots by laser and thermal-desorption mass-spectrometry. J. Phys. Chem. 1993, 97, 6801-6805.
16. Okubo, S.; Kato, T.; Inakuma, M.; Shinohara, H. Separation and characterization of ESR-active lanthanum endohedral fullerenes. New Diam. Front. Carbon Technol. 2001, 11, 285-294.
17. Fowler, P.W.; Manolopoulos, D.E. An Atlas of Fullerenes; Clarendon Press: Oxford, UK, 1995.
18. Kobayashi, K.; Nagase, S.; Yoshida, M.; Osawa, E. Endohedral metallofullerenes. Are the isolated pentagon rule and fullerene structures always satisfied? J. Am. Chem. Soc. 1997, 119, 12693-12694.
19. Nagase, S.; Kobayashi, K.; Akasaka, T. Unconventional cage structures of endohedral metallofullerenes. J. Mol. Struct. (Theochem) 1999, 461-462, 97-104.
20. Kobayashi, K.; Nagase, S. Structures and Electronic Properties of Endohedral Metallofullerenes: Theory and Experiment. In Endofullerenes - A New Family of Carbon Clusters; Akasaka, T., Ed.; Kluwer Academic Publishers: Dordrecht, The Netherlands, 2002; pp. 99-119.
21. 72 IPR and non-IPR structures: Computed temperature development of their relative concentrations. Chem. Phys. Lett. 2003, 372, 810-814.
22. 74 isomers: Relative concentrations at higher temperatures. Chem. Phys. 2004, 301, 153-157.
23. 74. J. Chem. Phys. 2006, 104307.
24. 74 isomers. J. Phys. Chem. A 2006, 110, 12860-12863.
25. 74. Int. J. Quantum Chem. 2008, 108, 2636-2640.
26. 74. Mol. Simul. 2008, 34, 17-21.
27. 2. J. Phys. Chem. 1991, 95, 5432-5434.
28. *) calculations. J. Chem. Phys. 2000, 113, 4933-4937.
29. 82 isomers. Chem. Phys. Lett. 2004, 388, 74-78.
30. 74 isomers. Chem. Phys. Lett. 2006, 422, 133-136.
31. Becke, A. Density-functional thermochemistry 3. The role of exact exchange. J. Chem. Phys. 1993, 98, 5648-5652.
32. Lee, C.; Yang, W.; Parr, R. Development of the colle-salvetti correlation-energy formula into a functional of the electron-density. Phys. Rev. B 1988, 37, 785-789.
33. Hay, P.; Wadt, W. Ab initio effective core potentials for molecular calculations-potentials for K to Au including the outermost core orbitals. J. Chem. Phys. 1985, 82, 299-310.
34. 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.; et al. Gaussian 03, Revision C.01; Gaussian, Inc.: Wallingford, CT, USA, 2004.
35. Cao, X.; Dolg, M. Segmented contraction scheme for small-core lanthanide pseudopotential basis sets. J. Mol. Struct. (Theochem) 2002, 581, 139-147.
36. Slanina, Z. Equilibrium isomeric mixtures-potential-energy hypersurfaces as the origin of the overall thermodynamics and kinetics. Int. Rev. Phys. Chem. 1987, 6, 251-267.
37. Cross, R.; Saunders, M. Transmutation of fullerenes. J. Am. Chem. Soc. 2005, 127, 3044-3047.
38. 20. Thermochim. Acta 1992, 205, 299-306.
39. 82. Mol. Simul. 2005, 31, 71-77.
40. 80: First evidence for circular motion of metal atoms in endohedral dimetallofullerenes. Angew. Chem. Intl. Ed. Engl. 1997, 36, 1643-1645.
41. 80: Is the circular motion of two La atoms controllable by exohedral addition? Chem. Phys. Lett. 2003, 374, 562-566.
42. Slanina, Z.; Lee, S.L.; Uhlik, F.; Adamowicz, L.; Nagase, S. Computing relative stabilities of metallofullerenes by Gibbs energy treatments. Theor. Chem. Acc. 2007, 117, 315-322.
43. Gimzewski, J.K. Scanning Tunneling and Local Probe Studies of Fullerenes. In The Chemical Physics of Fullerenes 10 (and 5) Years Later; Andreoni, W., Ed.; Kluwer Academic Publishers: Dordrecht, The Netherlands, 1996; pp. 117-136.
44. 60. In Recent Advances in the Chemistry and Physics of Fullerenes and Related Materials, Volume 11, Fullerenes for the New Millennium; Kadish, K. M., Kamat, P. V., Guldi, D., Eds.; Electrochemical Society: Pennington, NJ, USA, 2001; pp. 358-361.
45. 82. Chem. Phys. Lett. 2004, 400, 235-238.
46. 80 endohedral fullerene. Mag. Res. Chem. 2004, 42, S199-S201.
47. 80: Computations on the two-isomer equilibrium at high temperatures. ChemPhysChem 2005, 6, 2060-2063.
48. 74 encapsulating Sc and La metal atom impurities. Int. J. Quant. Chem. 2007, 107, 2253-2260.
49. 72 isomers: The IPR-satisfying cage is disfavored by both energy and entropy. Chem. Phys. Lett. 2004, 384, 114-118.
50. 74. Phys. Status Solidi A 2007, 204, 1905-1910.
51. 74. Int. J. Quant. Chem. 2007, 107, 2494-2498.
52. o scale. J. Mol. Graphics Mod. 2001, 19, 216-221.
53. 60. Int. J. Quant. Chem. 2005, 104, 272-277.
54. Rodriguez-Fortea, A.; Balch, A.L.; Poblet, J.M. Endohedral metallofullerenes: A unique host-guest association. Chem. Soc. Rev. 2011, 40, 3551-3563.
55. Osuna, S.; Swart, M.; Sola, M. The reactivity of endohedral fullerenes. What can be learnt from computational studies? Phys. Chem. Chem. Phys. 2011, 13, 3585-3603.
56. Yang, S.; Liu, F.; Chen, C.; Jiao, M.; Wei, T. Fullerenes encaging metal clusters-clusterfullerenes. Chem. Commun. 2011, 47, 11822-11839.