Open AccessStructures and magnetism of FeBN (N≤6) clusters
Author(s) -
Yang Liu,
Yan Yu-Li,
Wei Zhao,
Xueling Lei,
Ge Gui-Xian,
Yuxiang Luo
Publication year - 2007
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
ISSN - 1000-3290
DOI - 10.7498/aps.56.2590
Subject(s) - magnetism , magnetic moment , ground state , multiplicity (mathematics) , physics , cluster (spacecraft) , condensed matter physics , moment (physics) , atom (system on chip) , atomic physics , quantum mechanics , mathematics , geometry , computer science , embedded system , programming language
Taking account of spin-multiplicity statesthe ground-state structures of FeBN(N≤6)clusters have been predicted using the generalized gradient approximation(GGA) density functional theory. The results indicate that the spin-multiplicity states of the ground-state clusters are respectively 4,3,2,1,2 and 1and FeB4 is the most stable of the clusters. Also, we studied magnetic properties of the ground-state clusters systematically and found that the magnetic moment of Fe atom and total magnetic moment are decreasing with the increasing of cluster size except FeB5.