Computations of production yields for Ba@C74 and Yb@C74

Molecular Simulation

Volumn 33, Issue 7, 2007, Pages 563-568

  Slanina, Zdenek ^a   Uhli'k, Filip ^b   Lee, Shyi Long ^c   Adamowicz, Ludwik ^d   Nagase, Shigeru ^a  

^a INSTITUTE FOR MOLECULAR SCIENCE   (Japan)

^b CHARLES UNIVERSITY   (Czech Republic)

^c NATIONAL CHUNG CHENG UNIVERSITY   (Taiwan)

^d University of Arizona   (United States)

Author keywords

Carbon based nanotechnology; Gibbs energy evaluations; Metallofullerenes; Molecular electronics; Optimized syntheses; Saturated metal vapors

Indexed keywords

COMPUTATION THEORY; GIBBS FREE ENERGY; ISOMERS; SEMICONDUCTOR JUNCTIONS;

CARBON-BASED NANOTECHNOLOGY; GIBBS-ENERGY EVALUATIONS; METALLOFULLERENES; OPTIMIZED SYNTHESIS; SATURATED METAL VAPORS;

BARIUM COMPOUNDS;

EID: 34548136969     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927020601001929     Document Type: Conference Paper

References (70)

1. M. Buhl, A. Hirsch. Spherical aromaticity of fullerenes. Chem. Rev., 101, 1153 (2001).
2. 74. J. Am. Chem. Soc, 120, 6806 (1998).
3. 74: The cage structure and the site-hopping motion of a Ca atom inside the cage. Chem. Phys. Lett., 399, 94 (2004).
4. 76. Z. Anorg. Allg. Chem., 631, 126 (2005).
5. 74. J. Am. Chem. Soc., 126, 14428 (2004).
6. Y. Chai, T. Guo, C Jin, R.E. Haufler, L.P.F. Chibante, J. Fure, L. Wang, J.M. Alford, R.E. Smalley. Fullerenes with metals inside. J. Phys. Chem., 95, 7564 (1991).
7. K. Sueki, K. Akiyama, T. Yamauchi, W. Sato, K. Kikuchi, S. Suzuki, M. Katada, Y. Achiba, H. Nakahara, T. Akasaka, K. Tomura. New lanthanoid metallofullerenes and their HPLC elution behavior. Fuller. Sci. Technol., 5, 1435 (1997).
8. 74. J. Am. Chem. Soc., 127, 9684 (2005).
9. 74. J- Phys. Chem. B, 108, 13972 (2004).
10. J.X. Xu, X. Lu, X.H. Zhou, X.R. He, Z.J. Shi, Z.N. Gu. Synthesis, isolation, and spectroscopic characterization of ytterbium-containing metallofullerenes. Chem. Mater., 16, 2959 (2004).
11. 2H fractions. Anal Chem., 66, 2675 (1994).
12. N. Tagmatarchis, E. Aslanis, K. Prassides, H. Shinohara. Mono-, di-and trierbium. endohedral metallofullerenes: Production, separation, isolation, and spectroscopic study. Chem. Mater, 13, 2374 (2001).
13. P.W. Fowler, D.E. Manolopoulos. An Atlas of Fullerenes, Clarendon Press, Oxford (1995).
14. 72. Chem. Lett., 33, 1008 (2004).
15. M.D. Diener, J.M. Alford. Isolation and properties of small-bandgap fullerenes. Nature, 393, 668 (1998).
16. K. Kobayashi, S. Nagase. Structures and electronic properties of endohedral metallofullerenes; theory and experiment. In Endofullerenes - A New Family of Carbon Clusters, T. Akasaka, S. Nagase (Eds.), p. 99, Kluwer Academic Publishers, Dordrecht (2002).
17. 72. J. Am. Chem. Soc., 125, 7782 (2003).
18. S. Nagase, K. Kobayashi, T. Akasaka. Unconventional cage structures of endohedral. metallofullerenes. J. Mol. Struct. (Theochem.), 462, 97 (1999).
19. 74 isomers: Relative concentrations at higher temperatures. Chem. Phys., 301, 153 (2004).
20. K. Kobayashi, S. Nagase, M. Yoshida, E. Ōsawa. Endohedral metallofullerenes. Are the isolated pentagon rule and fullerene structures always satisfied? J. Am. Chem. Soc., 119, 12693 (1997).
21. 72 IPR and non-IPR structures: Computed temperature development of their relative concentrations. Chem. Phys. Lett., 372, 810 (2003).
22. 36 cages: B3LYP/6-31G* calculations. J. Chem. Phys., 113, 4933 (2000).
23. 82 isomers. Chem. Phys. Lett., 388, 74 (2004).
24. 84. In Recent Advances in the Chemistry and Physics of Fullerenes and Related Materials, P.V. Kamat, D.M. Guldi, K.M. Kadish (Eds.), Vol. 7, p. 711, The Electrochemical Society, Pennington (1999).
25. Z. Slanina, F. Uhlík, S.-L. Lee, L. Adamowicz, S. Nagase. Enhancement of fullerene stabilities from excited electronic states. Comput. Lett., 1, 313 (2005).
26. A.D. Becke. Density-functional thermochemistry. III. The role of exact exchange. J. Chem. Phys., 98, 5648 (1993).
27. 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).
28. P.J. Hay, W.R. Wadt. Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitais. J. Chem. Phys., 82, 299 (1985).
29. W. Stevens, H. Basch, J. Krauss. Compact effective potentials and efficient. J Chem. Phys., 81, 6026 (1984).
30. T.R. Cundari, W.J. Stevens. Effective core potential methods for the lanthanides. J. Chem. Phys., 98, 5555 (1993).
31. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery Jr, T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, C Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. AlLaham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C Gonzalez, J.A. Pople. Gaussian 03, Revision C.01, Gaussian, Inc., Wallingford, CT (2004).
32. + and the mixed alkali dimer ions. Chem. Phys. Lett., 93, 555 (1982).
33. X.Y. Cao, M. Dolg. Segmented contraction scheme for small-core lanthanide pseudopotential basis sets. J. Mol. Struct. (Theochem.), 581, 139 (2002).
34. 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).
35. Z. Slanina. Equilibrium, isomeric mixtures: Potential energy hypersurfaces as originators of the description of the overall thermodynamics and kinetics. Int. Rev. Phys. Chem., 6, 251 (1987).
36. + isomeric structures: Relative stabilities at high temperatures. Rev. Roum. Chim., 36, 965 (1991).
37. 80-Chem. Phys. Lett., 246, 66 (1995).
38. 20. Thermochim. Acta, 205, 299 (1992).
39. 82. Mol Simulat., 31, 71 (2005).
40. 80: First evidence for circular motion of metal atoms in endohedral dimetallofullerenes. Angew. Chem., Intl. Ed. Engl., 36, 1643 (1997).
41. 80: Is the circular motion of two La atoms controllable by exohedral addition? Chem. Phys. Lett., 374, 562 (2003).
42. 80: Computations on the two-isomer equilibrium at high temperatures. Chem. Phys. Chem., 6, 2060 (2005).
43. R.J. Cross, M. Saunders. Transmutation of fullerenes. J. Am. Chem. Soc., 127, 3044 (2005).
44. 80: Are there still more isomers? J. Chem. Phys., 114, 10362 (2001).
45. V.I. Kovalenko, A.R. Khamatgalimov. Open-shell fullerene C-74: Phenalenyl-radical substructures. Chem. Phys. Lett., 377, 263 (2003).
46. 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).
47. R.D. Bendale, M.C. Zerner. Electronic structure and spectroscopy of the five most stable isomers of C-78 fullerene. J. Phys. Chem., 99, 13830 (1995).
48. 74 fullerene. (2003), Paper 1P-1, The 25th Fullerene-Nanotubes Symposium, Awaji, Japan.
49. Z. Slanina, R Uhlík, S. Nagase. J. Phys. Chem (Submitted).
50. 70(g): A computational study of pressure and temperature dependence of their populations. Carbon, 25, 747 (1987).
51. 70(g) saturated carbon vapour and increase of cluster populations with temperature: A combined AMI. quantum-chemical, and statistical-mechanical study. Collect. Czech. Chem. Commun., 52, 2381 (1987).
52. 5h) gas-phase clusters. Tliermochim. Acta, 125, 155 (1988).
53. o scale. J. Mol. Graphics Mod., 19, 216 (2001).
54. Z. Slanina. Clusters in a saturated vapor: Pressure-based temperature enhancement of the cluster fraction. Z. Phys. Chem., 217, 1119 (2003).
55. Z. Slanina. Temperature development of mono- and heteroclustering in saturated vapors. J. Clust Sci., 15, 3 (2004).
56. W.T. Hicks. Evaluation of vapor-pressure data of mercury, lithium, sodium, and potassium. J. Chem. Phys., 38, 1873 (1963).
57. D.R. Lide (Ed.). CRC Handbook of Chemistry and Physics, 85 ed., CRC Press, Boca Raton (2004).
58. 60. Int. J, Quantum Chem., 104, 272 (2005).
59. 74. Chem. Phys. Lett., 422, 133 (2006).
60. 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.), p. 117, Kluwer Academic Publishers, Dordrecht (1996).
61. 60. Recent advances in the chemistry and physics of fullerenes and related materials. In Fullerenes for the New Millennium, K.M. Kadish, P.V. Kamat, D. Guldi. (Eds.), Vol. 11, p. 358, Electrochemical Society, Pennington (2001).
62. 82. Chem. Phys. Lett., 400, 235 (2004).
63. 3). J. Phys. Chem. A, 106, 12356 (2002).
64. 80 endohedral fullerene. Magn. Reson. Chem., 42, S199 (2004).
65. 60 evaluated with the MPWBlK functional. J. Chem. Theory Comput., 2, 782 (2006).
66. 80. Are the metal, atoms still inside the fullerence cages? Chem. Phys. Lett., 261, 502 (1996).
67. 78. J. Am. Chem. Soc., 126, 9164 (2004).
68. 72: Computational characterizations. J. Phys. Chem. A, 110, 2231 (2006).
69. 82. J. Am. Chem. Soc., 128, 5990 (2006).
70. 3N@C80. J. Am. Chem. Soc., 128, 9919 (2006).