Theoretical Study of Electronic and Atomic Structures of (MnO)n

被引：5
|
作者：
Kino, Hiori [1 ]
Wagner, Lucas K. [2 ]
Mitas, Lubos [3 ]
机构：
[1] Natl Inst Mat Sci, Tsukuba, Ibaraki 3050047, Japan
[2] Univ Calif Berkeley, Berkeley Nanosci & Nanoengn Inst, Berkeley, CA 94720 USA
[3] N Carolina State Univ, Dept Phys, Raleigh, NC 27695 USA
来源：
JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE | 2009年 / 6卷 / 12期
基金：
美国国家科学基金会;
关键词：
MnO Clusters; Diffusion Monte-Carlo Method; Binding Energy; Spin Moment; QUANTUM MONTE-CARLO; MAGNETIC-PROPERTIES; MNO; TRANSITION;
D O I：
10.1166/jctn.2009.1318
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
We calculate the electronic and atomic structure of (MnO)(n) (n = 1-4) using the HF exchange, VWN, PBE and B3LYP exchange-correlation functionals. We also perform diffusion Monte Carlo calculation to evaluate more accurate energies. We compare these results and discuss the accuracy of the exchange-correlation functionals.
引用
收藏
页码：2583 / 2588
页数：6
相关论文
共 50 条
  • [1] Theoretical study of atomic and electronic structures of grain boundaries in silicon
    Nikoaleva, AV
    Nikoalev, YA
    INTERGRANULAR AND INTERPHASE BOUNDARIES IN MATERIALS, PT 2, 1996, 207- : 657 - 660
  • [2] Theoretical study of grain boundaries in silicon: features of atomic and electronic structures
    Kohyama, M.
    Materials Science Forum, 1996, 207-209 (pt 1): : 265 - 268
  • [3] Theoretical study of grain boundaries in silicon: Features of atomic and electronic structures
    Kohyama, M
    INTERGRANULAR AND INTERPHASE BOUNDARIES IN MATERIALS, PT 1, 1996, 207- : 265 - 268
  • [4] Atomic and electronic structures of N interstitials in GaAs
    Arola, E
    Ojanen, J
    Komsa, HP
    Rantala, TT
    PHYSICAL REVIEW B, 2005, 72 (04)
  • [5] Theoretical study of electronic structures and magnetic properties in iron clusters (n ≤ 8)
    Yu, Shuaiqin
    Chen, Shougang
    Zhang, WeiWei
    Yu, Linhong
    Yin, Yansheng
    CHEMICAL PHYSICS LETTERS, 2007, 446 (1-3) : 217 - 222
  • [6] Atomic and electronic structures of the N substitutional impurity in Si
    Saito, M
    Miyamoto, Y
    PHYSICAL REVIEW B, 1997, 56 (15): : 9193 - 9196
  • [7] Theoretical study on atomic and electronic structures of Ag-adsorbed SiNC-AFM tips
    Motoda, Y
    Sasaki, N
    Watanabe, S
    APPLIED SURFACE SCIENCE, 2002, 188 (3-4) : 331 - 334
  • [8] Study of the atomic and electronic structures of liquid gold
    Murin A.V.
    Shabanova I.N.
    Kholzakov A.V.
    Bulletin of the Russian Academy of Sciences: Physics, 2008, 72 (04) : 464 - 467
  • [9] The study of the atomic and electronic structures of liquid copper
    Shabanova, IN
    Mitrokhin, YS
    JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, 2004, 137 : 569 - 571
  • [10] Theoretical study of electronic structures of UNC and UCN
    Roy, Soumendra K.
    Zhou, Ke
    Yu, Xiaohu
    Meng, Yan
    Zhao, Cai-bin
    Zhang, Sheng
    Jin, Lingxia
    Ahmad, Khalil
    CHEMICAL PHYSICS, 2020, 534
12345