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Original Articles

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

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Pages 71-77 | Received 01 Apr 2004, Accepted 01 Jul 2004, Published online: 06 Aug 2006

References

References

  • Kobayashi K Nagase S Structures and electronic properties of endohedral metallofullerenes; theory and experiment Endo-fullerenes—A New Family of Carbon Clusters Akasaka T Nagase S 99 119 Kluwer Academic Publishers Dordrecht 2002
  • Gimzewski JK Scanning tunneling and local probe studies of fullerenes The Chemical Physics of Fullerenes 10 (and 5) Years Later Andreoni W 117 136 Kluwer Academic Publishers Dordrecht 1996
  • Harneit W Waiblinger M Meyer C Lips K Weidinger A Concept for quantum computing with N@C60 Recent Advances in the Chemistry and Physics of Fullerenes and Related Materials Kadish KM Kamat PV Guldi D Fullerenes for the New Millennium 11 358 361 Electrochemical Society Pennington 2001
  • Kobayashi , K , Nagase , S , Yoshida , M and Ōsawa , E . 1997 . Endohedral metallofullerenes. Are the isolated pentagon rule and fullerene structures always satisfied? . J. Am. Chem. Soc. , 119 : 12693
  • Kobayashi , K and Nagase , S . 1997 . Structures of the Ca@C82 isomers: a theoretical prediction . Chem. Phys. Lett. , 274 : 226
  • Kobayashi , K and Nagase , S . 1998 . Structures and electronic states of M@C82 (M=Sc, Y, La, and Lanthanides) . Chem. Phys. Lett. , 282 : 325
  • Hay , PJ and Wadt , WR . 1985 . Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core potentials . J. Chem. Phys. , 82 : 299
  • Becke , AD . 1993 . Density-functional thermochemistry. III. The role of exact exchange . J. Chem. Phys. , 98 : 5648
  • Lee , C , Yang , W and Parr , RG . 1988 . Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density . Phys. Rev. B , 37 : 785
  • 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).
  • Kanis , DR , Ratner , MA , Marks , TJ and Zerner , MC . 1991 . Nonlinear optical characteristics of novel inorganic chromophores using the Zindo formalism . Chem. Mater. , 3 : 19
  • Bendale , RD and Zerner , MC . 1995 . Electronic structure and spectroscopy of the five most stable isomers of C78 fullerene . J. Phys. Chem. , 99 : 13830
  • Casida , ME , Jamorski , C , Casida , KC and Salahub , DR . 1998 . 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
  • Slanina , Z . 1987 . Equilibrium isomeric mixtures: potential energy hypersurfaces as originators of the description of the overall thermo-dynamics and kinetics . Int. Rev. Phys. Chem. , 6 : 251
  • Slanina , Z , Uhlík , F and Zerner , MC . 1991 . isomeric structures: relative stabilities at high temperatures . Rev. Roum. Chim. , 36 : 965
  • Sun , M-L , Slanina , Z , Lee , S-L , Uhlík , F and Adamowicz , L . 1995 . AM1 computations on seven isolated-pentagon-rule isomers of C80 . Chem. Phys. Lett. , 246 : 66
  • Slanina , Z and Adamowicz , L . 1992 . On relative stabilities of dodecahedron-shaped and bowl-shaped structures of C20 . Thermochim. Acta , 205 : 299
  • Wan , TSM , Zhang , HW , Nakane , T , Xu , ZD , Inakuma , M , Shinohara , H , Kobayashi , K and Nagase , S . 1998 . Production, isolation, and electronic properties of missing fullerenes: Ca@C72 and Ca@C74 . J. Am. Chem. Soc. , 120 : 6806
  • Nagase , S , Kobayashi , K and Akasaka , T . 1999 . Unconventional cage structures of endohedral metallofullerenes . J. Mol. Struct. (Theochem) , 462 : 97
  • Fowler PW Manolopoulos DE An Atlas of Fullerenes, Clarendon Press Oxford 1995
  • Slanina , Z , Kobayashi , K and Nagase , S . 2003 . Ca@C72 IPR and non-IPR structures: computed temperature development of their relative concentrations . Chem. Phys. Lett. , 372 : 810
  • Slanina , Z , Zhao , X , Grabuleda , X , Ozawa , M , Uhlík , F , Ivanov , PM , Kobayashi , K and Nagase , S . 2001 . Mg@C72: MNDO/d evaluation of the isomeric composition . J. Mol. Graphics Mod. , 19 : 252
  • Kodama T Fujii R Miyake Y Suzuki S Nishikawa H Ikemoto I Kikuchi K Achiba Y 13C NMR study of Ca@C74: cage structure and dynamics of a Ca atom inside the cage Fullerenes, Nanotubes, and Carbon Nanoclusters Guldi DM Kamat PV D'Souza F 548 551 The Electrochemical Society Pennington 2003
  • Zhao X Lee KH Slanina Z Ōsawa E Evaluation of the relative stabilities of the IPR and non-IPR structures of C84 Recent Advances in the Chemistry and Physics of Fullerenes and Related Materials Kamat PV Guldi DM Kadish KM 7 711 722 The Electrochemical Society Pennington 1999
  • Xu , ZD , Nakane , T and Shinohara , H . 1996 . Production and isolation of Ca@C82 (I–IV) and Ca@C84 (I,II) metallofullerenes . J. Am. Chem. Soc. , 118 : 11309
  • Hopwood , FG , Fisher , KJ , Greenhill , P , Willett , GD and Zhang , R . 1997 . Carbon black: a precursor for fullerene and metallofullerene production . J. Phys. Chem. B , 101 : 10704
  • Kimura , T , Sugai , T and Shinohara , H . 1999 . Production and mass spectroscopic characterization of metallocarbon clusters incorporating Sc, Y, and Ca atoms . Int. J. Mass Spectrom. , 188 : 225
  • Kodama , T , Fujii , R , Miyake , Y , Sakaguchi , K , Nishikawa , H , Ikemoto , I , Kikuchi , K and Achiba , Y . 2003 . Structural study of four Ca@C82 isomers by 13C NMR spectroscopy . Chem. Phys. Lett. , 377 : 197
  • Dennis , TJS and Shinohara , H . 1998 . Production, isolation and characterization of group 2 metal-containing endohedral metallofullerenes . Appl. Phys. A , 66 : 243
  • Hino , S , Umishita , K , Iwasaki , K , Aoki , M , Kobayashi , K , Nagase , S , Dennis , TJS , Nakane , T and Shinohara , H . 2001 . Ultraviolet photoelectron spectra of metallofullerenes, two Ca@C82 isomers . Chem. Phys. Lett. , 337 : 65
  • Slanina , Z , Kobayashi , K and Nagase , S . 2004 . Ca@C82 isomers: computed temperature dependency of relative concentrations . J. Chem. Phys. , 120 : 3397
  • Chai , Y , Guo , T , Jin , C , Haufler , RE , Chibante , LPF , Fure , J , Wang , L , Alford , JM and Smalley , RE . 1991 . Fullerenes with metals inside . J. Phys. Chem. , 95 : 7564
  • Johnson , RD , de Vries , MS , Salem , J , Bethune , DS and Yannoni , CS . 1992 . Electron paramagnetic resonance studies of lanthanum-containing C82 . Nature , 355 : 239
  • Suzuki , S , Kawata , S , Shiromaru , H , Yamauchi , K , Kikuchi , K , Kato , T and Achiba , Y . 1992 . Isomers and carbon-13 hyperfine structures of metal-encapsulated fullerenes M@C82 (M=Sc, Y, and La) . J. Phys. Chem. , 96 : 7159
  • Bandow , S , Kitagawa , H , Mitani , T , Inokuchi , H , Saito , Y , Yamaguchi , H , Hayashi , N , Sato , H and Shinohara , H . 1992 . Anaerobic sampling and characterization of lanthanofullerenes: extraction of LaC76 and other LaC2n . J. Phys. Chem. , 96 : 9609
  • Hoinkis , M , Yannoni , CS , Bethune , DS , Salem , JR , Johnson , RD , Crowder , MS and De Vries , MS . 1992 . Multiple species of lanthanum fulleride (La@C82) and yttrium fulleride (Y@C82). Mass spectroscopic and solution EPR studies . Chem. Phys. Lett. , 198 : 461
  • Kikuchi , K , Suzuki , S , Nakao , Y , Nakahara , N , Wakabayashi , T , Shiromaru , H , Saito , K , Ikemoto , I and Achiba , Y . 1993 . Isolation and characterization of the metallofullerene LaC82 . Chem. Phys. Lett. , 216 : 67
  • Yannoni , CS , Wendt , HR , de Vries , MS , Siemens , RL , Salem , JR , Lyerla , J , Johnson , RD , Hoinkis , M , Crowder , MS , Brown , CA , Bethune , DS , Taylor , L , Nguyen , D , Jedrzejewski , P and Dorn , HC . 1993 . Characterization of fullerenes and doped fullerenes . Synth. Met. , 59 : 279
  • Yamamoto , K , Funasaka , H , Takahasi , T , Akasaka , T , Suzuki , T and Maruyama , Y . 1994 . Isolation and characterization of an ESR-active La@C82 isomer . J. Phys. Chem. , 98 : 12831
  • Nishibori , E , Takata , M , Sakata , M , Tanaka , H , Hasegawa , M and Shinohara , H . 2000 . Giant motion of La atom inside C82 cage . Chem. Phys. Lett. , 330 : 497
  • Akasaka , T , Wakahara , T , Nagase , S , Kobayashi , K , Waelchli , M , Yamamoto , K , Kondo , M , Shirakura , S , Okubo , S , Maeda , Y , Kato , T , Kako , M , Nakadaira , Y , Nagahata , R , Gao , X , van Caemelbecke , E and Kadish , KM . 2000 . La@C82 anion. An unusually stable metallofullerene . J. Am. Chem. Soc. , 122 : 9316
  • Akasaka , T , Wakahara , T , Nagase , S , Kobayashi , K , Waelchli , M , Yamamoto , K , Kondo , M , Shirakura , S , Maeda , Y , Kato , T , Kako , M , Nakadaira , Y , Gao , X , van Caemelbecke , E and Kadish , KM . 2001 . Structural determination of the La@C82 isomer . J. Phys. Chem. B , 105 : 2971
  • Nagase , S , Kobayashi , K , Kato , T and Achiba , Y . 1993 . A theoretical approach to C82 and La@C82 . Chem. Phys. Lett. , 201 : 475
  • Nagase , S and Kobayashi , K . 1994 . Theoretical study of the lanthanide fullerene Ce@C82. Comparison with Sc@C82, Y@C82 and La@C82 . Chem. Phys. Lett. , 228 : 106
  • Andreoni , W and Curioni , A . 1996 . Freedom and constraints of a metal atom encapsulated in fullerene cages . Phys. Rev. Lett. , 77 : 834
  • Kobayashi , K and Nagase , S . 1998 . Structures and electronic states of M@C82 (M=Sc, Y, La, and Lanthanides) . Chem. Phys. Lett. , 282 : 325
  • Lu , J , Zhang , XW , Zhao , XG , Nagase , S and Kobayashi , K . 2000 . Strong metal-cage hybridization in endohedral La@C82, Y@C82 and Sc@C82 . Chem. Phys. Lett. , 332 : 219
  • Kobayashi , K and Nagase , S . 2003 . Theoretical calculations of vibrational modes in endohedral metallofullerenes: La@C82 and SC2@84 . Mol. Phys. , 101 : 249
  • Slanina Z Kobayashi K Nagase S Computed temperature development of the relative stabilities of La@C82 isomers Chem. Phys. Lett. 2004
  • Nishibori , E , Takata , M , Sakata , M , Inakuma , M and Shinohara , H . 1998 . Determination of the cage structure of Sc@C82 by synchrotron powder diffraction . Chem. Phys. Lett. , 298 : 79
  • Uhlík , F , Slanina , Z and Ōsawa , E . 2000 . Thermodynamic properties of He@C60 . Fullerene Sci. Technol. , 8 : 453
  • Uhlík F Slanina Z Ōsawa E Thermodynamic properties of N@C60 Electronic Properties of Novel Materials—Molecular Nanostructures Kuzmany H Fink J Mehring M Roth S 183 186 AIP Melville, New York 2000
  • Uhlík , F , Slanina , Z and Ōsawa , E . 2000 . Thermodynamic properties of He inside fullerenes and nanotubes . Mol. Mater. , 13 : 231
  • Wakabayashi , T , Kikuchi , K , Suzuki , S , Shiromaru , H and Achiba , Y . 1994 . Pressure-controlled selective isomer formation of fullerene C78 . J. Phys. Chem. , 98 : 3090
  • Pope , CJ and Howard , JB . 1996 . Thermodynamic limitations for fullerene formation in flames . Tetrahedron , 52 : 5161
  • Saito , Y , Yokoyama , S , Inakuma , M and Shinohara , H . 1996 . An ESR study of the formation of La@C82 isomers in arc synthesis . Chem. Phys. Lett. , 250 : 80
  • Lian , YF , Yang , SF and Yang , SH . 2002 . Revisiting the preparation of La@C82 (I and II) and La2@C80: efficient production of the ‘minor’ isomer La@C82 (II) . J. Phys. Chem. B , 106 : 3112
  • Slanina , Z , Zhao , X , Deota , P and Ōsawa , E . 2000 . Relative stabilities of C92 IPR fullerenes . J. Mol. Model. , 6 : 312
  • Slanina , Z , Uhlík , F , Zhao , X and Ōsawa , E . 2000 . Enthalpy–entropy interplay for C36 cages: B3LYP/6-31G* calculations . J. Chem. Phys. , 113 : 4933
  • Slanina , Z , Zhao , X and Ōsawa , E . 2000 . Higher and smaller fullerenes: isomerism and relative stabilities . Mol. Mater. , 13 : 13
  • Wang , CR , Georgi , P , Dunsch , L , Kai , T , Tomiyama , T and Shinohara , H . 2002 . Sc2@C76(C2): a new isomerism in fullerene structure . Curr. Appl. Phys. , 2 : 141
  • Ichikawa , T , Kodama , T , Suzuki , S , Fujii , R , Nishikawa , H , Ikemoto , I , Kikuchi , K and Achiba , Y . 2004 . Isolation and characterization of a new isomer of Ca@C72 . Chem. Lett. , 33 : 1008

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