摘要
利用密度泛函理论对Al_nN(n=1~10)团簇结构稳定性和磁性进行比较系统的计算,结果显示,混合团簇变现出与纯铝团簇相似的结构演化趋势,在总原子数为6时,团簇结构由二维平面向三维立体转变.N原子的掺杂不仅增加部分纯铝团簇的稳定性,还保持纯铝团簇的幻数,但却降低5原子铝团簇的稳定性.对磁性而言,除团簇AlN和Al_2N的总磁矩分别为1.993μ_B和0.528μ_B外,其余团簇的总磁矩均为零.
The structural stability and magnetism of Al_nN(n=1~10) clusters were systematically calculated by density functional theory. The results showed that the mixed clusters exhibited a structural evolution trend similar to that of pure aluminum clusters. When the total atomic number was 6, the cluster structure changed from two-dimensional to three-dimensional. In addition, the doping of N atom not only increases the stability of some pure aluminum clusters, but also maintains the magic number of pure aluminum clusters, but reduces the stability of 5-atom aluminum clusters. In terms of magnetism, the total magnetic moments of clusters are zero except that the total magnetic moments of clusters AlN and Al_2N are 1.993 μB and 0.528 μB respectively.
引文
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