【摘要】 采用密度泛函理论中的广义梯度近似对FMBen(FM=Fe,Co,Ni;n=1-12)团簇的几何构型进行优化,并对能量、频率和磁性进行了计算,同时考虑了电子的自旋多重度.结果表明,纯铍团簇的幻数是由电子的壳层模型确定,而FMBen团簇的幻数主要由几何效应来解释;掺杂铁磁性的过渡金属(Fe,Co,Ni)提高了纯团簇的稳定性.二阶能量差分表明FMBen(FM=Fe,Co,Ni)的幻数分别为5,10;5,10;4,10.通过对磁性质的研究发现掺杂不同的过渡金属时,磁矩出现了不同的变化规律.更多还原

【Abstract】 Structures, electronic and magnetic properties of FMBen (FM=Fe, Co, Ni; n=1-12) have been investigated by generalized gradient approximation of density functional theory. It is different from the magic number of Ben+1 (n=1-12) in view of the electronic shell model, and the strong stability of FMBen is explained by the geometric model. In contrast with Ben+1 (n=1-12) clusters, it is found that the doped ferromagnetic element is capped on host clusters and remains on the surface of host clusters; the doped atoms increase the stability of beryllium clusters. The calculated second-order difference of energies shows that FeBe5 and FeBe10, CoBe5 and CoBe10, NiBe4 and NiBe10 are the most stable ones among the studied clusters. The magnetic moments of FMBen show different rules with different doped atoms.更多还原