不同大小的Co和Ni团簇性质的理论计算

在密度泛函理论的基础上 ,对不同大小的三个Ni和三个Co团簇的电子结构进行了全电子、全势场计算 ,得到了团簇的电子结构 .计算结果显示 ,钴、镍团簇的金属性和铁磁性不随团簇大小改变 .由于电荷转移现象 ,钴、镍团簇的最外层原子表现出正离子性 ,且各层原子的自旋磁矩从最外层到里层呈现大小交替变化现象 .团簇单原子平均磁矩随团簇大小的变化与实验结果符合

Theoretic Calculations of Co and Ni Clusters with Different Sizes

Based on the density functional theory,the first principle,ab initio calculations have been performed for three Co clusters and three Ni clusters with different sizes.The electronic structures of the clusters are obtained.The results show that the metallicity and ferromagnetism of the Co and Ni clusters are independent of the cluster sizes.The atoms of outermost layers of all clusters become positive-ions because of the charge transfer.The atomical spin magnetic moments change alternately from the outermost layer to inside layers.The calculated relationships between mean atomical spin magnetic moments and cluster sizes are in agreement with experimental data.