【摘要】 利用密度泛函理论中的广义梯度近似(GGA),在考虑自旋多重度后,预测了FeBN(N≤6)团簇的基态结构.结果表明基态团簇的自旋多重度分别为4,3,2,1,2和1,其中FeB4团簇比较稳定.同时对FeBN(N≤6)基态团簇的磁性做了系统地研究,发现除了FeB5团簇外,FeBN(N≤6)团簇的总磁矩和Fe原子磁矩随团簇尺寸的增大而减小.更多还原

【Abstract】 Taking account of spin-multiplicity states,the ground-state structures of FeB_N（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 1,and 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.更多还原