Cluster geometries from density functional calculations – prospects and limitations

被引：0
|
作者：
R.O. Jones
机构：
[1] Institut für Festkörperforschung,
[2] Forschungszentrum Jülich,undefined
[3] D-52425 Jülich,undefined
[4] Germany,undefined
来源：
The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics | 1999年 / 9卷
关键词：
PACS: 36.40.-c Atomic and molecular clusters – 61.46.+w Clusters, nanoparticles, and nanocrystalline materials;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
The use of density functional methods to calculate the structures and energies of clusters of atoms is discussed. Applications to phosphorus and sulphur show that unexpected structures occur even in small clusters. Calculations of many isomers of carbon clusters from C4 to C32 (n even) show striking results, with periodic patterns in several structural classes. Gradient corrections are significant, but regular within a given cluster type. Some strengths and limitations of the approach are discussed.
引用
收藏
页码：81 / 84
页数：3
相关论文
共 50 条
  • [1] Cluster geometries from density functional calculations - prospects and limitations
    Jones, RO
    EUROPEAN PHYSICAL JOURNAL D, 1999, 9 (1-4): : 81 - 84
  • [2] Density functional calculations for polymers and clusters - progress and limitations
    Jones, RO
    Ballone, P
    COMPUTATIONAL MATERIALS SCIENCE, 2001, 22 (1-2) : 1 - 6
  • [3] Linear scaling density functional calculations: Progress and prospects.
    White, CA
    Ochsenfeld, C
    Lee, MS
    HeadGordon, M
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1996, 212 : 23 - PHYS
  • [4] Structural characterization of niobium-cluster anions from density-functional calculations
    Fournier, R
    Pang, T
    Chen, CF
    PHYSICAL REVIEW A, 1998, 57 (05): : 3683 - 3691
  • [5] Interplay of defect cluster and the stability of xenon in uranium dioxide from density functional calculations
    Geng, Hua Y.
    Chen, Ying
    Kaneta, Yasunori
    Kinoshita, Motoyasu
    Wu, Q.
    PHYSICAL REVIEW B, 2010, 82 (09)
  • [6] Structural characterization of niobium-cluster anions from density-functional calculations
    Fournier, Rene
    Pang, Tao
    Chen, Changfeng
    Physical Review A. Atomic, Molecular, and Optical Physics, 1998, 57 (05):
  • [7] Density functional cluster calculations on metal deposition at oxide surfaces
    Rosch, N
    Pacchioni, G
    CHEMISORPTION AND REACTIVITY ON SUPPORTED CLUSTERS AND THIN FILMS: TOWARDS AN UNDERSTANDING OF MICROSCOPIC PROCESSES IN CATALYSIS, 1997, 331 : 353 - 370
  • [8] Density functional theory calculations of molecular nitrogen on a ruthenium cluster
    Shrivastava, KN
    Ammal, SSC
    Tsuruya, H
    Takami, S
    Endou, A
    Kubo, M
    Teraishi, K
    Miyamoto, A
    Ozaki, A
    CHEMICAL PHYSICS LETTERS, 1999, 313 (1-2) : 279 - 282
  • [9] Comment on "Interplay of defect cluster and the stability of xenon in uranium dioxide from density functional calculations"
    Dorado, Boris
    Amadon, Bernard
    Jomard, Gerald
    Freyss, Michel
    Bertolus, Marjorie
    PHYSICAL REVIEW B, 2011, 84 (09):
  • [10] Mechanism of the reaction of VB5+ cluster with methane from density functional theory calculations
    Thanh Hue Tran
    Quoc Tri Tran
    Van Tan Tran
    COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2020, 1173
12345