GenMn（n≤8）团簇的电子结构与磁性的密度泛函理论研究
Electronic structure and magnetic properties of GenMn（n≤8）clusters: The density functional calculations

采用密度泛函理论下广义梯度近似方法，对Mn掺杂Ge基半导体团簇 GenMn（n≤8）的结构与磁性进行了理论研究。结果表明：GenMn（n≤8）的最稳定构型与相应的Gen+1团簇相似。Mn掺杂后团簇的原子平均结合能与纯锗团簇比较近似；能量二次差分表明：Ge3Mn和Ge5Mn团簇较相邻团簇表现出较高的稳定性；当n=1，3和6时，HMO-LUMO能隙较大，n=2时，能隙较小，说明GeMn、Ge3Mn和Ge6Mn具有相对较好的化学稳定性，而Ge2Mn具有较高的化学活性。对GenMn（n≤8）团簇的磁性研究发现，除Ge8Mn的总磁矩为1μB外，其他团簇的总磁矩均为3μB，且团簇的磁性主要来源于Mn原子。
The electronic structures and magnetic properties of GenMn（n≤8）clusters have been investigated by using the density functional theory (DFT) with the generalized gradient approximation (GGA). The most stable geometries of GenMn（n≤8）are similar with those of Gen+1 clusters. The second-order energy differences show that: Ge3Mn and Ge6Mn clusters have batter stabilities than the neighbor clusters. When n=1，3 and 6, the HOMO-LUMO gaps are big, whereas that of Ge2Mn cluster is smallest , suggesting that it has higher chemical activity than others. All the clusters exhibit 3μB total magnetic moments except for Ge8Mn clusters.