Structural dependence of electronic and magnetic properties of the Cr13 cluster

被引:0
作者
Luo, YH [1 ]
Sun, HQ
Zhao, JJ
Wang, GH
机构
[1] Nanjing Univ, Natl Lab Solid State Microstruct, Nanjing 210093, Peoples R China
[2] Nanjing Univ, Dept Phys, Nanjing 210093, Peoples R China
[3] Yancheng Inst Technol, Yancheng 224502, Jiangsu Prov, Peoples R China
关键词
Cr-13; cluster; minimum energy structure; electronic and magnetic properties;
D O I
暂无
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
A tight-binding effective potential has been employed, in conjunction with a genetic algorithm, to fully optimize the Cr-13 cluster geometry without imposing any symmetry constraints. The minimum energy structure of this cluster is found to be a slightly distorted icosahedron. Based on the optimized structure and three assumed geometries (icosahedron, bcc-like and fcc-like), the structural dependence of electronic and magnetic properties of the Cr-13 cluster is discussed by using a d-band Hubbard-like Hamiltonian in the unrestricted Hartree-Fock approximation. Results are given for the average magnetic moment and local magnetic moments. It is found that for all considered geometries the Cr-13 cluster exhibits antiferromagnetic behavior. Results are also given for the cohesive energy, average coordination number, and local electronic densities of states. The results indicate that the average coordination number per atom in the cluster geometry is a significant factor to affect the magnetism. Also, the local density of states is a sensitive function of geometry.
引用
收藏
页码:43 / 46
页数:4
相关论文
共 13 条
[1]   Dimer growth, structural transition, and antiferromagnetic ordering of small chromium clusters [J].
Cheng, HS ;
Wang, LS .
PHYSICAL REVIEW LETTERS, 1996, 77 (01) :51-54
[2]   TIGHT-BINDING POTENTIALS FOR TRANSITION-METALS AND ALLOYS [J].
CLERI, F ;
ROSATO, V .
PHYSICAL REVIEW B, 1993, 48 (01) :22-33
[3]   MOLECULAR-GEOMETRY OPTIMIZATION WITH A GENETIC ALGORITHM [J].
DEAVEN, DM ;
HO, KM .
PHYSICAL REVIEW LETTERS, 1995, 75 (02) :288-291
[4]   ELECTRONIC-STRUCTURE BASED ON LOCAL ATOMIC ENVIRONMENT FOR TIGHT-BINDING BANDS .2. [J].
HAYDOCK, R ;
HEINE, V ;
KELLY, MJ .
JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1975, 8 (16) :2591-2605
[5]  
Haydock R., 1980, SOLID STATE PHYS, P215
[6]   ELECTRONIC-STRUCTURE AND MAGNETISM OF SMALL V AND CR CLUSTERS [J].
LEE, KY ;
CALLAWAY, J .
PHYSICAL REVIEW B, 1993, 48 (20) :15358-15364
[7]   POSSIBILITY OF MANY MAGNETIC STATES IN CLUSTER SYSTEMS - V AND CR CLUSTERS [J].
LEE, KY ;
CALLAWAY, J .
PHYSICAL REVIEW B, 1994, 49 (19) :13906-13912
[8]   MAGNETISM IN SMALL VANADIUM CLUSTERS [J].
LIU, F ;
KHANNA, SN ;
JENA, P .
PHYSICAL REVIEW B, 1991, 43 (10) :8179-8182
[9]   GENETICS HELPING MOLECULAR-DYNAMICS [J].
MADDOX, J .
NATURE, 1995, 376 (6537) :209-209
[10]   SIZE AND STRUCTURAL DEPENDENCE OF THE MAGNETIC-PROPERTIES OF SMALL 3D-TRANSITION-METAL CLUSTERS [J].
PASTOR, GM ;
DORANTESDAVILA, J ;
BENNEMANN, KH .
PHYSICAL REVIEW B, 1989, 40 (11) :7642-7654