Recent advances in the structural determination of endohedral metallofullerenes

The structural determination of endohedral metallofullerenes has attracted special attention in disclosing the formation mechanism and developing new routes to bulk production. Recent advances in the theoretical and experimental studies are summarized with representative mono‐ and dimetallofullerenes such as M@C82 (M=Ca, Sc, Y, and La), Sc2@C84, and La2@C80. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 232–239, 1998

[1]  Tomonari Wakabayashi,et al.  Higher Fullerenes: Structure and Properties , 1994 .

[2]  S. Nagase,et al.  Metallofullerenes MC82 (M = Sc, Y, and La). A theoretical study of the electronic and structural aspects , 1993 .

[3]  Hideyuki Funasaka,et al.  13C and 139La NMR Studies of La2@C80: First Evidence for Circular Motion of Metal Atoms in Endohedral Dimetallofullerenes , 1997 .

[4]  Shyi-Long Lee,et al.  AM1 COMPUTED THERMAL EFFECTS WITHIN THE NINE ISOLATED-PENTAGON-RULE ISOMERS OF C82 , 1995 .

[5]  Shigeru Nagase,et al.  Structural study of endohedral dimetallofullerenes Sc 2 @C 84 and Sc 2 @C 74 , 1997 .

[6]  Hironori Kawahara,et al.  {sup 13}C-NMR study on the structure of isolated Sc{sub 2}@C{sub 84} metallofullerene , 1996 .

[7]  Takeshi Akasaka,et al.  Endohedral dimetallofullerenes Sc2@C84 and La2@C80. Are the metal atoms still inside the fullerence cages? , 1996 .

[8]  Y. Achiba,et al.  Synthesis of the First Adducts of the Dimetallofullerenes La2@C80 and Sc2@C84 by Addition of a Disilirane , 1995 .

[9]  A. McKinley,et al.  Electron spin resonance investigation of Sc+2 in neon matrices and assignment of its ground electronic state as X 4Σ−. Comparison with theoretical calculations , 1993 .

[10]  W. R. Wadt,et al.  Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals , 1985 .

[11]  Takeshi Akasaka,et al.  A theoretical study of C80 and La2@C80 , 1995 .

[12]  S. Nagase,et al.  Structures of the Ca@C 82 isomers: a theoretical prediction , 1997 .

[13]  Y. Maniwa,et al.  Motion of Scandium Ions in Sc2C84 Observed by 45Sc Solution NMR , 1996 .

[14]  L. Dunsch,et al.  The Existence of Stable Tm@C82 Isomers , 1996 .

[15]  A. Becke,et al.  Density-functional exchange-energy approximation with correct asymptotic behavior. , 1988, Physical review. A, General physics.

[16]  Parr,et al.  Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. , 1988, Physical review. B, Condensed matter.

[17]  J. Perdew,et al.  Density-functional approximation for the correlation energy of the inhomogeneous electron gas. , 1986, Physical review. B, Condensed matter.

[18]  M. S. de Vries,et al.  Atoms in carbon cages: the structure and properties of endohedral fullerenes , 1993, Nature.

[19]  R. Smalley,et al.  Fullerenes with metals inside , 1991 .

[20]  Shigeru Nagase,et al.  Structures and electronic states of endohedral dimetallofullerenes: M2@C80 (M = Sc, Y, La, Ce, Pr, Eu, Gd, Yb and Lu) , 1996 .

[21]  S. Nagase,et al.  Recent progress in endohedral dimetallofullerenes , 1997 .

[22]  Y. Achiba,et al.  An XAFS study of metallofullerene La@C82 , 1995 .

[23]  D. Bethune,et al.  Structural information on Y ions in C82 from EXAFS experiments , 1993 .

[24]  I. Pápai,et al.  A density functional study of Sc2 and Sc3 , 1997 .

[25]  Takeshi Akasaka,et al.  Endohedral Metallofullerenes : New Spherical Cage Molecules with Interesting Properties , 1996 .

[26]  A. Becke Density-functional thermochemistry. III. The role of exact exchange , 1993 .

[27]  Y. Achiba,et al.  A theoretical approach to C82 and LaC82 , 1993 .

[28]  S. Nagase,et al.  Theoretical study of the dimetallofullerene Sc2@C84 , 1994 .

[29]  L. Pettersson,et al.  Core correlation and the binding energy of Sc2 , 1992 .

[30]  D. Manolopoulos,et al.  An Atlas of Fullerenes , 1995 .

[31]  Makoto Ohno,et al.  Confirmation by X-ray diffraction of the endohedral nature of the metallofullerene Y@C82 , 1995, Nature.

[32]  Isao Ikemoto,et al.  NMR characterization of isomers of C78, C82 and C84 fullerenes , 1992, Nature.

[33]  Shigeru Nagase,et al.  ISOLATION AND CHARACTERIZATION OF C80 , 1996 .

[34]  Thomas R. Cundari,et al.  Effective core potential methods for the lanthanides , 1993 .

[35]  Hisanori Shinohara,et al.  Structure of Endohedral Dimetallofullerene Sc{sub 2}{at}C{sub 84} , 1997 .