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采用密度泛函理论(DFT)方法对Nin(n=1~9)团簇的结构,稳定性和磁性进行了详细的研究.得到了一些以前文献中没有提到的稳定结构,并与其它方法得到的结构进行了比较,得到的最稳定结构与实验结果相一致.团簇能量的二阶差分、分裂能、HOMO-LUMO能隙随团簇尺寸的演化都没有表现出明显的奇偶振荡行为,但在n=5、7时均有较大的值,说明相对应的团簇具有较高的稳定性、较低的化学活性.团簇磁性的研究表明团簇的平均每原子磁矩随团簇尺寸的增加有一定振荡,但有逐渐减小的趋势,n≥5时团簇的构型对团簇磁性的影响较小.
The structure, stability and magnetism of Nin (n = 1 ~ 9) clusters have been studied in detail by using density functional theory (DFT) method. Some stable structures not mentioned in previous literatures have been obtained and compared with other methods The results show that the most stable structure is consistent with the experimental results.The second-order difference, the splitting energy and the HOMO-LUMO energy gap of the cluster energy do not show obvious odd-even oscillatory behavior as the cluster size evolves, But larger at n = 5 and 7, indicating that the corresponding clusters have higher stability and lower chemical activity.Studies on the magnetic properties of the clusters show that the average magnetic moment per atom The increase of cluster size has a certain oscillation, but it tends to decrease gradually. When n≥5, the influence of the cluster configuration on the cluster magnetism is small.