Gibbs energy-based treatment of metallofullerenes: Ca@C72, Ca@C74, Ca@C82, and La@C82

Molecular Simulation

Volumn 31, Issue 2-3, 2005, Pages 71-77

  Slanina, Zdeněk ^a,b   Adamowicz, Ludwik ^c   Kobayashi, Kaoru ^a   Nagase, Shigeru ^a  

^a INSTITUTE FOR MOLECULAR SCIENCE   (Japan)

^b INSTITUTE OF CHEMISTRY   (Taiwan)

^c University of Arizona   (United States)

Author keywords

Bonding and stability; Carbon based nanoscience; Gibbs energy evaluations; Metallofullerenes; Optimized syntheses

Indexed keywords

APPROXIMATION THEORY; CALCIUM; ENTHALPY; ENTROPY; FULLERENES; ISOMERS; LANTHANUM; OPTIMIZATION; PROBABILITY DENSITY FUNCTION; STATISTICAL MECHANICS; SYNTHESIS (CHEMICAL); THERMAL EFFECTS;

BONDING AND STABILITY; CARBON-BASED NANOSCIENCE; METALLOFULLERENES; OPTIMIZED SYNTHESES;

GIBBS FREE ENERGY;

EID: 12344321659     PISSN: 08927022     EISSN: None     Source Type: Journal    
DOI: 10.1080/08927020412331308458     Document Type: Conference Paper

References (62)

1. K. Kobayashi, S. Nagase. Structures and electronic properties of endohedral metallofullerenes; theory and experiment. In Endo-fullerenes - A New Family of Carbon Clusters, T. Akasaka, S. Nagase (Eds), pp. 99-119, Kluwer Academic Publishers, Dordrecht (2002).
2. J.K. Gimzewski. Scanning tunneling and local probe studies of fullerenes. In The Chemical Physics of Fullerenes 10 (and 5) Years Later, W. Andreoni (Ed.), pp. 117-136, Kluwer Academic Publishers, Dordrecht (1996).
3. 60. In Recent Advances in the Chemistry and Physics of Fullerenes and Related Materials, K.M. Radish, P.V. Kamat, D. Guldi (Eds), Fullerenes for the New Millennium, Vol. 11, pp. 358-361, Electrochemical Society, Pennington (2001).
4. K. Kobayashi, S. Nagase, M. Yoshida, E. Osawa. Endohedral metallofullerenes. Are the isolated pentagon rule and fullerene structures always satisfied? J. Am. Chem. Soc., 119, 12693 (1997).
5. 82 isomers: a theoretical prediction. Chem. Phys. Lett., 274, 226 (1997).
6. 82 (M = Sc, Y, La, and Lanthanides). Chem. Phys. Lett., 282, 325 (1998).
7. P.J. Hay, W.R. Wadt. Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core potentials. J. Chem. Phys., 82, 299 (1985).
8. A.D. Becke. Density-functional thermochemistry. III. The role of exact exchange. J. Chem. Phys., 98, 5648 (1993).
9. C. Lee, W. Yang, R.G. Parr. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys. Rev. B, 37, 785 (1988).
10. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A., Jr. Montgomery, 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, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, 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, C. Gonzalez, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, J.A. Pople, Gaussian 98, Revision A-9, Gaussian, Inc., Pittsburgh, PA (1998).
11. D.R. Kanis, M.A. Ratner, T.J. Marks, M.C. Zerner. Nonlinear optical characteristics of novel inorganic chromophores using the Zindo formalism. Chem. Mater., 3, 19 (1991).
12. R.D. Bendale, M.C. Zerner. Electronic structure and spectroscopy of the five most stable isomers of C78 fullerene. J. Phys. Chem., 99, 13830 (1995).
13. M.E. Casida, C. Jamorski, K.C. Casida, D.R. Salahub. Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: characterization and correction of the time-dependent local density approximation ionization threshold. J. Chem. Phys., 108, 4439 (1998).
14. Z. Slanina. Equilibrium isomeric mixtures: potential energy hyper-surfaces as originators of the description of the overall thermo-dynamics and kinetics. Int. Rev. Phys. Chem., 6, 251 (1987).
15. 3 isomeric structures: relative stabilities at high temperatures. Rev. Roum. Chim., 36, 965 (1991).
16. 80. Chem. Phys. Lett., 246, 66 (1995).
17. 20 Thermochim. Acta, 205, 299 (1992).
18. 74. J. Am. Chem. Soc., 120, 6806 (1998).
19. S. Nagase, K. Kobayashi, T. Akasaka. Unconventional cage structures of endohedral metallofullerenes. J. Mol. Struct. (Theochem), 462, 97 (1999).
20. P.W. Fowler, D.E. Manolopoulos. An Atlas of Fullerenes, Clarendon Press, Oxford (1995).
21. 72 IPR and non-IPR structures: computed temperature development of their relative concentrations. Chem. Phys. Lett., 372, 810 (2003).
22. 72: MNDO/d evaluation of the isomeric composition. J. Mol. Graphics Mod., 19, 252 (2001).
23. 74: cage structure and dynamics of a Ca atom inside the cage. In Fullerenes, Nanotubes, and Carbon Nanoclusters, D.M. Guldi, P.V. Kamat, F. D'Souza (Eds), pp. 548-551, The Electrochemical Society, Pennington (2003).
24. 84. In Recent Advances in the Chemistry and Physics of Fullerenes and Related Materials, P.V. Kamat, D.M. Guldi, K.M. Radish (Eds), Vol. 7, pp. 711-722, The Electrochemical Society, Pennington (1999).
25. 84 (I,II) metallofullerenes. J. Am. Chem. Soc., 118, 11309 (1996).
26. F.G. Hopwood, K.J. Fisher, P. Greenhill, G.D. Willett, R. Zhang. Carbon black: a precursor for fullerene and metallofullerene production. J. Phys. Chem. B, 101, 10704 (1997).
27. T. Kimura, T. Sugai, H. Shinohara. Production and mass spectroscopic characterization of metallocarbon clusters incorporating Sc, Y, and Ca atoms. Int. J. Mass Spectrom., 188, 225 (1999).
28. 13C NMR spectroscopy. Chem. Phys. Lett., 377, 197 (2003).
29. T.J.S. Dennis, H. Shinohara. Production, isolation and characterization of group 2 metal-containing endohedral metallofullerenes. Appl. Phys. A, 66, 243 (1998).
30. 82 isomers. Chem. Phys. Lett., 337, 65 (2001).
31. 82 isomers: computed temperature dependency of relative concentrations. J. Chem. Phys., 120, 3397 (2004).
32. Y. Chai, T. Guo, C. Jin, R.E. Haufler, L.P.F. Chibante, J. Pure, L. Wang, J.M. Alford, R.E. Smalley. Fullerenes with metals inside. J. Phys. Chem., 95, 7564(1991).
33. 82. Nature, 355, 239 (1992).
34. 82 (M = Sc, Y, and La). J. Phys. Chem., 96, 7159 (1992).
35. 2n. J. Phys. Chem., 96, 9609 (1992).
36. 82). Mass spectroscopic and solution EPR studies. Chem. Phys. Lett., 198, 461 (1992).
37. 82. Chem. Phys. Lett., 216, 67 (1993).
38. C.S. Yannoni, H.R. Wendt, M.S. de Vries, R.L. Siemens, J.R. Salem, J. Lyerla, R.D. Johnson, M. Hoinkis, M.S. Crowder, C.A. Brown, D.S. Bethune, L. Taylor, D. Nguyen, P. Jedrzejewski, H.C. Dorn. Characterization of fullerenes and doped fullerenes. Synth. Met., 59, 279 (1993).
39. 82 isomer. J. Phys. Chem., 98, 12831 (1994).
40. 82 cage. Chem. Phys. Lett., 330, 497 (2000).
41. 82 anion. An unusually stable metallofullerene. J. Am. Chem. Soc., 122, 9316 (2000).
42. 82 isomer. J. Phys. Chem. B, 105, 2971 (2001).
43. 82. Chem. Phys. Lett., 201, 475 (1993).
44. 82. Chem. Phys. Lett., 228, 106 (1994).
45. W. Andreoni, A. Curioni. Freedom and constraints of a metal atom encapsulated in fullerene cages. Phys. Rev. Lett., 77, 834 (1996).
46. 82 (M = Sc, Y, La, and Lanthanides). Chem. Phys. Lett., 282, 325 (1998).
47. 82. Chem. Phys. Lett., 332, 219 (2000).
48. 84. Mol. Phys., 101, 249 (2003).
49. 82 isomers. Chem. Phys. Lett., (2004).
50. 82 by synchrotron powder diffraction. Chem. Phys. Lett., 298, 79 (1998).
51. 60. Fullerene Sci. Technol., 8, 453 (2000).
52. 60. In Electronic Properties of Novel Materials-Molecular Nanostructures, H. Kuzmany, J. Fink, M. Mehring, S. Roth (Eds). pp. 183-186, AIP, Melville, New York (2000).
53. F. Uhlik, Z. Slanina, E. Osawa. Thermodynamic properties of He inside fullerenes and nanotubes. Mol. Mater., 13, 231 (2000).
54. 78. J. Phys. Chem., 98, 3090 (1994).
55. C.J. Pope, J.B. Howard. Thermodynamic limitations for fullerene formation in flames. Tetrahedron, 52, 5161 (1996).
56. 82 isomers in arc synthesis. Chem. Phys. Lett., 250, 80 (1996).
57. 82 (II). J. Phys. Chem. B, 106, 3112 (2002).
58. 92 IPR fullerenes. J. Mol. Model., 6, 312 (2000).
59. 36 cages: B3LYP/6-31G* calculations. J. Chem. Phys., 113, 4933 (2000).
60. Z. Slanina, X. Zhao, E. Osawa. Higher and smaller fullerenes: isomerism and relative stabilities. Mol. Mater., 13, 13 (2000).
61. 2): a new isomerism in fullerene structure. Curr. Appl. Phys., 2, 141 (2002).
62. 72. Chem. Lett., 33, 1008 (2004).