Open AccessTHE MAGNETIC PROPERTIES OF THE GROUND STATE OF Ru13 CLUSTER
Author(s) -
Kuan Deng,
Chuanyun Xiao,
Jiali Yang,
Long Qiwei
Publication year - 1996
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.45.1992
Subject(s) - magnetic moment , cluster (spacecraft) , physics , symmetry (geometry) , ground state , atom (system on chip) , spin (aerodynamics) , condensed matter physics , density functional theory , atomic physics , quantum mechanics , geometry , thermodynamics , programming language , mathematics , computer science , embedded system
The electronic structures of 13-atom Ru clusters with three possible high-symmetry geometries have been studied using the discrete-variational local-spin-density-functional method. The results indicata that all clusters with different symmetry at their equilibrium configuration have two magnetie solutions, and the low-spin solutions of the clusters are energetically more stable than the high-spin solutions of the clusters for each kind of symmetry. The ground state is the hRu13 cluster, and has the magnetic moment of μB, or .μB per atom, which is in good agreement with the upper limit of experimental observation, .μB per atom. The reason for the contradiction of the magnetic moments between previous theory and experiment is that multiple magnetic solutions exist for the Kohn-Sham equations. The calculated results are compared and discussed with those of the previous theory. The real geometry of the Ru13 cluster is suggested to be a distorted icosahedron.