Quasiparticle energies in clusters determined via total-energy differences: Application to C-60 and Na-4

被引:14
作者
Cappellini, G
Casula, F
Yang, JL
Bechstedt, F
机构
[1] UNIV CAGLIARI,FAC MED & CHIRURG,IST FIS,I-09125 CAGLIARI,ITALY
[2] UNIV SCI & TECHNOL CHINA,CTR FUNDAMENTAL PHYS,HEFEI 230026,PEOPLES R CHINA
[3] UNIV JENA,FAK PHYS ASTRON,D-6900 JENA,GERMANY
来源
PHYSICAL REVIEW B | 1997年 / 56卷 / 07期
关键词
D O I
10.1103/PhysRevB.56.3628
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
Quasiparticle energies of fullerene C-60 and sodium tetramer Na-4 molecules have been successfully determined through cluster total-energy differences, performed within a density-functional theory of neutral and charged systems. Self-energy corrections to the density-functional theory-local-density approximation highest occupied molecular orbital-lowest unoccupied molecular orbital gap of the order of 3 eV in both clusters result in good agreement with the experiments for the fullerene molecule, while for the sodium tetramer the comparison with previous theoretical results and the experiment is something less satisfactory. The computational effort required by the present method results in orders of magnitude smaller than those associated with different Hamiltonians, thus allowing one to easily calculate quasiparticle spectra of large systems.
引用
收藏
页码:3628 / 3631
页数:4
相关论文
共 37 条
  • [1] ANDREONI W, 1993, ELECT PROPERTIES FUL, P81
  • [2] BALBAS LC, 1991, EUROPHYS LETT, V23, P323
  • [3] ELECTRONIC STATES OF KXC60 - INSULATING, METALLIC, AND SUPERCONDUCTING CHARACTER
    BENNING, PJ
    MARTINS, JL
    WEAVER, JH
    CHIBANTE, LPF
    SMALLEY, RE
    [J]. SCIENCE, 1991, 252 (5011) : 1417 - 1419
  • [4] SYSTEMATIC ABINITIO CONFIGURATION-INTERACTION STUDY OF ALKALI-METAL CLUSTERS .2. RELATION BETWEEN ELECTRONIC-STRUCTURE AND GEOMETRY OF SMALL SODIUM CLUSTERS
    BONACICKOUTECKY, V
    FANTUCCI, P
    KOUTECKY, J
    [J]. PHYSICAL REVIEW B, 1988, 37 (09): : 4369 - 4374
  • [5] AN ABINITIO CONFIGURATION-INTERACTION STUDY OF THE EXCITED-STATES OF THE NA4 CLUSTER - ASSIGNMENT OF THE ABSORPTION-SPECTRUM
    BONACICKOUTECKY, V
    FANTUCCI, P
    KOUTECKY, J
    [J]. CHEMICAL PHYSICS LETTERS, 1990, 166 (01) : 32 - 38
  • [6] QUANTUM MOLECULAR INTERPRETATION OF THE ABSORPTION-SPECTRA OF NA5, NA6, AND NA7 CLUSTERS
    BONACICKOUTECKY, V
    PITTNER, J
    SCHEUCH, C
    GUEST, MF
    KOUTECKY, J
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1992, 96 (11) : 7938 - 7958
  • [7] BONICICKOUTECKY V, 1990, J CHEM PHYS, V93, P3802
  • [8] AN ANALYTICAL MODEL FOR SCREENED COULOMB INTERACTION IN A C-60 CLUSTER
    CAPPELLINI, G
    BECHSTEDT, F
    BOSIN, A
    CASULA, F
    [J]. PHYSICA STATUS SOLIDI B-BASIC RESEARCH, 1995, 189 (01): : 153 - 162
  • [9] ELECTRONIC-STRUCTURE OF NEUTRAL AND CHARGED C-60 CLUSTERS
    DECOULON, V
    MARTINS, JL
    REUSE, F
    [J]. PHYSICAL REVIEW B, 1992, 45 (23): : 13671 - 13676
  • [10] Discrete variational method for the energy-band problem with general crystal potentials
    Ellis, D. E.
    Painter, G. S.
    [J]. PHYSICAL REVIEW B-SOLID STATE, 1970, 2 (08): : 2887 - 2898