【摘要】 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.更多还原

【Abstract】 Structures,stabilities and magnetic properties of Nin(n=1~9)were studied by using density functional theory(DFT)method.Our calculation predicts the existence of a number of previously unknown isomers as well as analyses and compares the structures with other methods.The most stable structure we obtained consistent with experimental results.The second difference in energy,the first derivative of the total energy and HOMO-LUMO gaps don’t show obvious oscillation behavior with cluster size evolution,but the peaks appear at n=5,7,which illustrate that the corresponding cluster has high stabilities,low chemical activities.Study of magnetic properties for Ni clusters indicates that the average magnetic moment of Ni atom oscillates with cluster size increase,but that has a gradually decrease trend,and effect of configuration on the magnetism of clusters is small when n≥5.更多还原