摘要
采用密度泛函理论中的广义梯度近似对Si_nMn(n=2～14)团簇的几何构型进行优化,并对能量、频率和电子性质进行了计算.结果表明,当n≥10时,Mn原子完全陷入Si原子形成的笼内.二阶能量差分、分裂能和垂直电离势都表明Si_5Mn和Si_(12)Mn是稳定的团簇,且12是团簇的幻数.通过对电子性质的分析发现Si_(12)Mn团簇具有较高的化学稳定性.布局数分析表明,在Si_5Mn团簇中Mn原子的磁矩(3.923μ_B)是最大的.较多的电荷转移以及Mn原子的4s,3d态和Si原子的3s,4p态的较强杂化是导致Mn原子磁矩减小的原因.当n≥7时,Si_nMn的总磁矩是1μ_B.
The geometries and electronic properties of Si_n Mn(n=2～14)clusters have been systematically investigated by using density functional approach.The results indicate Mn atom is fully encapsulated by the Si cages starting from Si_(10)Mn.The second-order energy difference,the fragmentation energies and vertical potential of Si_n Mn clusters manifest that Si_5 Mn and Si_(12)Mn are the most stable among studied clusters,and the magic numbers of clusters is 12.The Si_(12)Mn cluster possesses strong chemical stability by analyzing the electronic properties.The magnetic moment of Mn atom in Si_5 Mn clusters(3.923 μB)is largest among all clusters,the more charge transfer and the strong hybridization between 4s,3d states of Mn and 3s,4p states of Si might be one major reason for the decreasing magnetic moment of Mn atom.The total magnetic moment of Si_nMn clusters is about 1_(μB)with the size of n≤7.
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
2009年第2期266-276,共11页
Journal of Atomic and Molecular Physics
基金
石河子大学高层次人才启动基金(RCZX200741)
关键词
SinMn团簇
几何结构
电子性质
磁性质
Si_n Mn clusters
equilibrium geometries
electronic properties
magnetic properties
