VIBRATIONAL FREQUENCIES OF SODIUM CLUSTERS

被引:8
作者
AGUILAR, JG [1 ]
MANANES, A [1 ]
LOPEZ, MJ [1 ]
INIGUEZ, MP [1 ]
ALONSO, JA [1 ]
机构
[1] UNIV VALLADOLID, DEPT FIS TEOR, E-47011 VALLADOLID, SPAIN
关键词
D O I
10.1002/qua.560560515
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
The vibrational frequencies of Na-N clusters (2 less than or equal to N less than or equal to 72) are calculated by direct diagonalization of the dynamical matrix. Density functional theory with a spherically averaged pseudopotential is used to compute the total energy. The geometry is optimized by the simulated annealing technique. Contributions to the Hessian matrix due to electron relaxation following the ionic displacements are calculated in linear response theory. The frequencies are in the range 0-220 cm(-1) and the electron relaxation strongly modifies those of the modes dominated by radial oscillations, particularly the breathing mode frequencies that are proportional to N--1/3. The filling of atomic shells produces a stepwise behavior of the highest frequencies. The giant dipole resonance energies are obtained as a byproduct of the calculation. (C) 1995 John Wiley & Sons, Inc.
引用
收藏
页码:589 / 601
页数:13
相关论文
共 29 条
  • [1] TEMPERATURE AND SEGREGATION EFFECTS IN ALKALI-METAL MICROCLUSTERS FROM ABINITIO MOLECULAR-DYNAMICS SIMULATIONS
    BALLONE, P
    ANDREONI, W
    CAR, R
    PARRINELLO, M
    [J]. EUROPHYSICS LETTERS, 1989, 8 (01): : 73 - 78
  • [2] ATOMIC AND ELECTRONIC-STRUCTURE OF NA10K10CSN CLUSTERS
    BOL, A
    ALONSO, JA
    LOPEZ, JM
    MANANES, A
    [J]. ZEITSCHRIFT FUR PHYSIK D-ATOMS MOLECULES AND CLUSTERS, 1994, 30 (04): : 349 - 356
  • [3] AB-INITIO PREDICTIONS OF OPTICALLY ALLOWED TRANSITIONS IN NA-20 - NATURE OF EXCITATIONS AND INFLUENCE OF GEOMETRY
    BONACICKOUTECKY, V
    FANTUCCI, P
    FUCHS, C
    GATTI, C
    PITTNER, J
    POLEZZO, S
    [J]. CHEMICAL PHYSICS LETTERS, 1993, 213 (5-6) : 522 - 526
  • [4] BORSTEL G, 1992, NUCLEAR PHYSICS CONC, P327
  • [5] THE PHYSICS OF SIMPLE METAL-CLUSTERS - SELF-CONSISTENT JELLIUM MODEL AND SEMICLASSICAL APPROACHES
    BRACK, M
    [J]. REVIEWS OF MODERN PHYSICS, 1993, 65 (03) : 677 - 732
  • [6] CARNALLA S, 1993, NANOSTRUCT MATER, V3, P385, DOI 10.1016/0965-9773(93)90103-I
  • [7] THE PHYSICS OF SIMPLE METAL-CLUSTERS - EXPERIMENTAL ASPECTS AND SIMPLE-MODELS
    DEHEER, WA
    [J]. REVIEWS OF MODERN PHYSICS, 1993, 65 (03) : 611 - 676
  • [8] Delacretaz G., 1988, Elemental and Molecular Clusters. Proceedings of the 13th International School, P64
  • [9] DISTRIBUTION OF INTERATOMIC DISTANCES IN LARGE METALLIC CLUSTERS
    GLOSSMAN, MD
    INIGUEZ, MP
    ALONSO, JA
    [J]. ZEITSCHRIFT FUR PHYSIK D-ATOMS MOLECULES AND CLUSTERS, 1992, 22 (02): : 541 - 545
  • [10] GUNNARSSON O, 1976, PHYS REV B, V13, P4273