BenLa (n=1—18) 团簇的结构、电子性质和磁性

采用基于密度泛函理论的第一性原理方法，在多种初始构型下充分考虑自旋多重度，研究了Be_nLa团簇的平衡几何结构、电子性质和磁性.结果表明：Be_nLa团簇的基态附近有许多能量非常接近的同分异构体，说明该团簇结构较复杂，对其基态的寻找极具挑战性.Be_nLa团簇具有磁性且稳定性远高于Be_n+1团簇，由此可知通过选择合适的掺杂元素可能得到高稳定性的磁性团簇.Be_{1 关键词： n}La团簇')" href="#">Be_nLa团簇 平衡几何结构 电子性质和磁性

Structure, electronic properties and magnetism of La-doped Be clusters BenLa

With many kinds of initial configurations and spin multiplicities taken in full consideration, the first principile method based on density_functional theory (DFT) has been employed to study the equilibrium geometries, electronic properties and magnetism of Be_nLa (n=1—18). Our results showed that there are many isomers with extremely close energies near the ground state, thus the cluster is very complex, making the ground state seek quite challenging. The Be_nLa has magnetism and its stability is far higher than that of Be_n+1, indicating that one can acquire magnetic clusters with higher stabilities by choosing the proper doping atom. The Be₁₇La is specially stable and its gap between the highest occupied and the lowest unoccupied molecular orbitals is quite the same as that of the host cluster. The magnetic moment in Be_nLa cluster system comes mainly from the outer layer unpaired valence electrons and the La element's contribution. The magnetic moment of Be_nLa is 1μ_B except that of BeLa and Be₃La, which is 3μ_B.