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1996 Fiscal Year Final Research Report Summary

Theovetical Study of Silicon Clusters and Metal-Containing Carbon Clusters

Research Project

Project/Area Number 07454184
Research Category

Grant-in-Aid for Scientific Research (B)

Allocation TypeSingle-year Grants
Section一般
Research Field 機能・物性・材料
Research InstitutionTOKYO METROPOLITAN UNIVERSITY

Principal Investigator

NAGASE Shigeru  Faculty of Science, TOKYO METROPOLITAN UNIVERSITY,Professor, 理学部, 教授 (30134901)

Co-Investigator(Kenkyū-buntansha) KOBAYASHI Kaoru  Faculty of Science, TOKYO METROPOLITAN UNIVERSITY,Assistant, 理学部, 助手 (30285093)
Project Period (FY) 1995 – 1996
KeywordsSilison cluster / Silicon carbon cluster / endoheldral metallofullerene / Structure / electronic state / growth mechanism / dynamical behavior
Research Abstract

1. Silicon clusters and silicon-containing carbon clusters
For the Si_n (n=1-20) and SiC_n (n=2-5) clusters, it has been investigated how the structures and electronic states change as the size (n) increases.
2. Spherical carbon clusters containing transition metal atoms
(1) Encapsulation of metal atoms insides hollow carbon clusters (fullerenes) has been investigated in order to disclose the interesting properties. Through the theoretical calculations of M@C_<82>, Sc_2 @C_<84>, and M_2 @C_<80> (M=Sc, Y,La, Ce, Pr, Eu, Gd, Yb, and Lu), the following has been disclosed ; (a) the electronic sates depend strongly on the kind of encapsulated metal atoms, (b) two or three electrons are transferred from metals to carbon cages, (c) the net charge on metals are little changed even when an electron is added or removed, endohedral metallofullerene being regarded as a sort of "superatom" , (d) endohedralmetallofullerene can act as stronger electron acceptors and donors, and (e) endohedral metaldoping leads to interesting reactivities which differ significantly from those of the empty cases. The first structural determination of Sc_2 @C_<84> and La_2 @C_<80> is especially noteworthy since it provides new insight into the growth mechanism. It has been suggested that the structures are determined during the final annealing process and energetically stable isomers with a large HOMO-LUMO gap are most abundantly produced and extracted.
(2) To disclose the dynamic behavior of entrapped metals, Sc_2 @C_<84> and La_2 @C_<80> have been investigated in detail. It has been found that the two Sc atoms are oscillating with considerable amplitude while the two La atoms are circulating at high speed even at room temperature. The circular motion of two La^<3+> atoms has also been experimentally by observing the ^<13>C and ^<139>La NMR spectra and is expected to provide an interesting molecular device with new electronic and magnetic properties.

  • Research Products

    (12 results)

All Other

All Publications (12 results)

  • [Publications] S.Nagase: "Polyhedral Compounds of the Heavier Group 14 Elements:Silicon,Germanium,Tin,and Lead" Acc.Chem.Res.28. 469-476 (1995)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] K.Kobayashi: "A Theoretical Study of C_<80> and La_2@C_<80>" Chem.Phys.Lett.245. 230-236 (1995)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] T.Akasaka: "Symthesis of the First Adducts of the Dimetgllotullerenes La_2@C_<80> and Sc_2@C_<84> by Addition of a Disilirane" Angew.Chem.Int.Ed.Engl.34. 2139-2141 (1995)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] K.Kobayashi: "Endohedral Dime tallo fullerenes Sc_2@C_<84> and La_2@C_<80> Are the Metal Atoms Still inside the Fullerene Cages?" Chem.Phys.Lett.261. 502-506 (1996)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] K.Kobayashi: "Structures and Electronic States of Endohedral Dimetallo fullerenes M_2@C_<80>(M=Sc,Y,La,Ce,Pr,Eu,Gd,Yb,and Lu)" Chem.Phys.Lett.262. 227-232 (1996)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] S.Nagase: "Endohedral Metallofullerenes:New Spherical Cage Molecules with Interesting Properties" Bull.Chem.Soc.Jpn.69. 2131-2142 (1996)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] S.Nagase: "Polyhedral Compounds of the Heavier Group 14 Elements : Silicon, Germanium, Tin, and Lead" Acc. Chem. Res.28. 469-476 (1995)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] K.Kobayashi: "A Theoretical Study of C_<80> and La_2 @C_<80>" Chem. Phys. Lett.245. 230-260 (1995)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] T.Akasaka: "Synthesis of the First Adducts of the Dimetallofullerenes La_2 @C_<80> and Sc_2 @C_<84> by Addition of a Disilirane" Angau. Chem. Int. Ed. Engl.34. 2139-2141 (1995)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] K.Kobayashi: "Endohedral Dimetallofullerenes Sc_2 @C_<84> and La_2 @C_<80>. Are the Metal Atoms Still Inside the Fullerene Cages?" Chem. Phys. Lett. 261. 502-506 (1996)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] K.Kobayashi: "Structures and Electronic States of Endohedral Dimetallofullerenes : M_2 @C_<80> (M=Sc, Y,La, Ce, Pr, Eu, Gd, Yb, and Lu)" Chem. Phys. Lett.262. 227-232 (1996)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] S.Nagase: "Endohedral Metallofullerenes : New Spherical Cage Molecules with Interesting Properties" Bull. Chem. Soc. Jpn.69. 2131-2142 (1996)

    • Description
      「研究成果報告書概要(欧文)」より

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Published: 1999-03-09  

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