Triangle scandium cluster imprisoned in a fullerene cage

被引:111
作者
Takata, M [1 ]
Nishibori, E
Sakata, M
Inakuma, M
Yamamoto, E
Shinohara, H
机构
[1] Nagoya Univ, Dept Appl Phys, Nagoya, Aichi 4648603, Japan
[2] Shimane Univ, Dept Mat Sci, Matsue, Shimane 6908504, Japan
[3] Nagoya Univ, Dept Chem, Nagoya, Aichi 4648602, Japan
关键词
D O I
10.1103/PhysRevLett.83.2214
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
The endohedral structure of tri-metallofullerene SC3@C-82 is determined by the maximum entropy method (MEM) combined with the Rietveld method using synchrotron radiation powder data. The result reveals for the first time that Sc atoms are encapsulated in the form of a triangle Sc cluster inside the C-3V-C-82 fullerene. The charge state of the encaged trimer is also determined as Sc-3(3+)@C-82(3-) from the MEM charge density. The Sc-Sc distance in the equilateral triangular Sc-3 cluster is 2.3(3) Angstrom.
引用
收藏
页码:2214 / 2217
页数:4
相关论文
共 28 条
[1]   PARTITION-FUNCTION AND DISSOCIATION-ENERGY FOR SC2 X(5)SIGMA(U)(-) [J].
AKEBY, H ;
PETTERSSON, LGM .
JOURNAL OF MOLECULAR SPECTROSCOPY, 1993, 159 (01) :17-23
[2]   ATOMS IN CARBON CAGES - THE STRUCTURE AND PROPERTIES OF ENDOHEDRAL FULLERENES [J].
BETHUNE, DS ;
JOHNSON, RD ;
SALEM, JR ;
DEVRIES, MS ;
YANNONI, CS .
NATURE, 1993, 366 (6451) :123-128
[3]   A BAYESIAN STATISTICAL-THEORY OF THE PHASE PROBLEM .1. A MULTICHANNEL MAXIMUM-ENTROPY FORMALISM FOR CONSTRUCTING GENERALIZED JOINT PROBABILITY-DISTRIBUTIONS OF STRUCTURE FACTORS [J].
BRICOGNE, G .
ACTA CRYSTALLOGRAPHICA SECTION A, 1988, 44 :517-545
[4]   ELECTRON-DENSITY IMAGES FROM IMPERFECT DATA BY ITERATIVE ENTROPY MAXIMIZATION [J].
COLLINS, DM .
NATURE, 1982, 298 (5869) :49-51
[5]   DENSITY FUNCTIONAL THEORY AND MOLECULAR BONDING .3. IRON-SERIES DIMERS [J].
HARRIS, J ;
JONES, RO .
JOURNAL OF CHEMICAL PHYSICS, 1979, 70 (02) :830-841
[6]   ESR STUDY ON STRUCTURES AND DYNAMICS OF SC-3-AT-C-82 [J].
KATO, T ;
BANDOU, S ;
INAKUMA, M ;
SHINOHARA, H .
JOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (03) :856-858
[7]   ELECTRON-SPIN-RESONANCE INVESTIGATION OF SC2+ IN NEON MATRICES AND ASSIGNMENT OF ITS GROUND ELECTRONIC-STATE AS X(4)SIGMA- - COMPARISON WITH THEORETICAL CALCULATIONS [J].
KNIGHT, LB ;
MCKINLEY, AJ ;
BABB, RM ;
HILL, DW ;
MORSE, MD .
JOURNAL OF CHEMICAL PHYSICS, 1993, 99 (10) :7376-7383
[8]   MEED - A PROGRAM PACKAGE FOR ELECTRON-DENSITY-DISTRIBUTION CALCULATION BY THE MAXIMUM-ENTROPY METHOD [J].
KUMAZAWA, S ;
KUBOTA, Y ;
TAKATA, M ;
SAKATA, M ;
ISHIBASHI, Y .
JOURNAL OF APPLIED CRYSTALLOGRAPHY, 1993, 26 :453-457
[9]   STRUCTURAL AND ELECTRONIC-PROPERTIES OF LA-AT-THE-COST-OF-C82 [J].
LAASONEN, K ;
ANDREONI, W ;
PARRINELLO, M .
SCIENCE, 1992, 258 (5090) :1916-1918
[10]   Structural study of endohedral dimetallofullerenes Sc-2@C-84 and Sc-2@C-74 [J].
Nagase, S ;
Kobayashi, K .
CHEMICAL PHYSICS LETTERS, 1997, 276 (1-2) :55-61