Metal-cage hybridization in endohedral La@C60, Y@C60 and Sc@C60

被引:29
作者
Lu, J [1 ]
Zhang, XW
Zhao, XG
机构
[1] Peking Univ, Mesoscop Phys Lab, Dept Phys, Beijing 100871, Peoples R China
[2] Inst Appl Phys & Computat Math, Lab Computat Phys, Beijing 100088, Peoples R China
基金
中国博士后科学基金;
关键词
D O I
10.1016/S0009-2614(00)01237-9
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Stimulated by the recent resonant photoelectron spectroscopy studies on La@C-82 which found a nonzero charge density localized on the La atom, local density functional calculations have been performed on La@C-60, Y@C-60 and Sc@C-60 In contrast to previous charge-transfer model, strong hybridization between the La(Y, Sc) d-Valence orbitals and the cage orbitals occurs in our calculations. After hybridization the unpaired electron is primarily delocalized on the cage and the occupied orbitals have significant d character. The effective electron charge left on the metal Valence orbitals is about 1. (C) 2000 Elsevier Science B.V. All rights reserved.
引用
收藏
页码:51 / 57
页数:7
相关论文
共 36 条
  • [1] Freedom and constraints of a metal atom encapsulated in fullerene cages
    Andreoni, W
    Curioni, A
    [J]. PHYSICAL REVIEW LETTERS, 1996, 77 (05) : 834 - 837
  • [2] Ab initio approach to the structure and dynamics of metallofullerenes
    Andreoni, W
    Curioni, A
    [J]. APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 1998, 66 (03): : 299 - 306
  • [3] Electron affinity of some endohedral lanthanide fullerenes
    Boltalina, OV
    Ioffe, IN
    Sorokin, ID
    Sidorov, LN
    [J]. JOURNAL OF PHYSICAL CHEMISTRY A, 1997, 101 (50) : 9561 - 9563
  • [4] GROUND-STATE OF THE ELECTRON-GAS BY A STOCHASTIC METHOD
    CEPERLEY, DM
    ALDER, BJ
    [J]. PHYSICAL REVIEW LETTERS, 1980, 45 (07) : 566 - 569
  • [5] THE GROUND AND EXCITED-STATES OF C60M AND C60M+ (M=O, F, K, CA, MN, CS, BA, LA, EU, U)
    CHANG, AHH
    ERMLER, WC
    PITZER, RM
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1991, 94 (07) : 5004 - 5010
  • [6] ENDOHEDRAL COMPLEXES - ATOMS AND IONS INSIDE THE C60 CAGE
    CIOSLOWSKI, J
    FLEISCHMANN, ED
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1991, 94 (05) : 3730 - 3734
  • [7] Enrichment and characterization of a noble gas fullerene: Ar@C-60
    DiCamillo, BA
    Hettich, RL
    Guiochon, G
    Compton, RN
    Saunders, M
    JimenezVazquez, HA
    Khong, A
    Cross, RJ
    [J]. JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (22) : 9197 - 9201
  • [8] Isolation and properties of small-bandgap fullerenes
    Diener, MD
    Alford, JM
    [J]. NATURE, 1998, 393 (6686) : 668 - 671
  • [9] MAGNETIC-PROPERTIES OF RARE-EARTH METALLOFULLERENES
    FUNASAKA, H
    SUGIYAMA, K
    YAMAMOTO, K
    TAKAHASHI, T
    [J]. JOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (07) : 1826 - 1830
  • [10] ELECTRONIC-STRUCTURE OR SC-AT-C-60 - AN AB-INITIO THEORETICAL-STUDY
    GUO, T
    ODOM, GK
    SCUSERIA, GE
    [J]. JOURNAL OF PHYSICAL CHEMISTRY, 1994, 98 (32) : 7745 - 7747