Determination of the cage structure of Sc@C82 by synchrotron powder diffraction

Abstract The cage structure of Sc@C 82 (isomer I) has been determined by a synchrotron radiation powder structural analysis using the maximum entropy method (MEM). From the MEM charge density obtained the cage structure of the endohedral Sc@C 82 (I) is experimentally determined to have C 2V symmetry. Inside the carbon cage, the Sc atom is located at an off-center position adjacent to a carbon six-membered ring. The nearest Sc–C distance determined from the MEM charge density is 2.53(8) A. The charge transfer from Sc to C has been estimated to be 2.2 e , which is consistent with the ultraviolet photoelectron spectra and theoretical results.

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

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

[3]  Shigeru Nagase,et al.  Structures and electronic states of M@C82 (M=Sc, Y, La and lanthanides) , 1998 .

[4]  Hasegawa,et al.  Electronic structure of metallofullerene LaC82: Electron transfer from lanthanum to C82. , 1993, Physical review letters.

[5]  Koichi Kikuchi,et al.  ENCAPSULATION OF RADIOACTIVE 159GD AND 161TB ATOMS IN FULLERENE CAGES , 1994 .

[6]  Y. Saito,et al.  Encapsulation of a scandium trimer in C82 , 1992, Nature.

[7]  Y. Maruyama,et al.  Isolation and Characterization of an ESR-Active La@C82 Isomer , 1994 .

[8]  Andreoni,et al.  Freedom and Constraints of a Metal Atom Encapsulated in Fullerene Cages. , 1996, Physical review letters.

[9]  Kazuya Saito,et al.  Isolation and characterization of the metallofullerene LaC82 , 1993 .

[10]  M. Sakata,et al.  MEED: a program package for electron‐density‐distribution calculation by the maximum‐entropy method , 1993 .

[11]  Y. Saito,et al.  An ESR study of the formation of La@C82 isomers in arc synthesis , 1996 .

[12]  Y. Achiba,et al.  ESR study of the electronic structures of metallofullerenes: a comparison between lanthanum fullerene (La@C82) and scandium fullerene (Sc@C82) , 1993 .

[13]  Y. Saito,et al.  Isolation and spectroscopic properties of scandium fullerenes (Sc2@C74, Sc2@C82, and Sc2@C84) , 1993 .

[14]  Koichi Kikuchi,et al.  Characterization of the Isolated Y@C82 , 1994 .

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

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

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