FeB_N(N≤15)团簇结构、电子性质和磁性的密度泛函理论研究  

Structures, electronic properties and magnetisms of FeB_N(N≤15) clusters: density functional theory investigations

作　　者：刘火雁[1] 雷雪玲[1] 陈杭[1] 刘志锋[1] 刘立仁[1] 祝恒江[1] 

机构地区：[1]新疆师范大学物理与电子工程学院,乌鲁木齐830054

出　　处：《原子与分子物理学报》2011年第2期258-266,共9页Journal of Atomic and Molecular Physics

基　　金：新疆师范大学优先发展学科基金;自治区高校科研计划重点项目(XJEDU2009127);国家自然科学基金(10964012)

摘　　要：采用密度泛函理论中的广义梯度近似(Generalized Gradient Approximation,GGA)方法,对不同自旋多重度的FeB_N(N≤15)团簇的平衡几何结构、电子性质和磁性进行了研究.团簇基态结构的平均结合能、二阶能量差分和能隙均表明FeB_3、FeB_8、FeB_(12)和FeB_(14)团簇较相邻团簇稳定.团簇基态结构中Fe原子的d轨道和B原子的p轨道存在着明显的杂化.团簇基态结构的总磁矩主要来自Fe原子3d轨道的贡献,且总磁矩随团簇尺寸增大呈现奇偶振荡.The equilibrium structures, electronic properties and magnetisms of FeBN （N≤15） clusters have been investigated by generalized gradient approximation （GGA） of density functional theory at different spin multiplicities. The average atomic binding energies, second-order energy differences and gaps of ground-state structures are calculated and discussed. The results show that FeB3, FeB8, FEB12 and FEB14 possess relatively higher stabilities. Moreover, there is a distinct hybridization between the d orbital of Fe and the p orbital of B for the ground-state cluster. The total magnetic moment for groundstate cluster is mainly provided by 3d orbital of Fe atom, and exhibits the odd-even oscillation tendency with the increasing of cluster size.

关 键 词：FeBN团簇 基态结构 密度泛函理论 分态密度 磁性 

分 类 号：O561[理学—原子与分子物理]