Ge_nEu(n=1-13)团簇的结构、电子及磁性质(英文)

• 作 者: 井群 葛桂贤 曹海宾 黄旭初 刘效勇 闫红霞
• 机 构: 石河子大学师范学院物理系,生态物理重点实验室,
• 出 处: 物理化学学报
• 发表日期: 2010年09期
• 关键词: 密度泛函理论 磁性质 生长模式 n=1-13 Ge_nEu 轨道杂化 GenEu团簇 广义梯度近似 基态结构 过渡金属掺杂

利用密度泛函理论在广义梯度近似下研究了GenEu(n=1-13)团簇的生长模式和磁性.结果表明:对于GenEu(n=1-13)团簇的基态结构而言,没有Eu原子陷入笼中.这和SinEu以及其它过渡金属掺杂半导体团簇的生长模式不同.除GeEu团簇外,GenEu(n=2-13)团簇的磁矩均为7μB.团簇的总磁矩与Eu原子的4f轨道磁矩基本相等.Ge、Eu原子间的电荷转移以及Eu原子的5d、6p和6s间的轨道杂化可以增强Eu原子的局域磁矩,却不能增强团簇总磁矩.

The growth mode and magnetism of GenEu (n = 1-13) clusters were studied by using density functional theory (DFT) in the generalized gradient approximation. The results show that for the ground state structure of GenEu (n = 1-13) clusters, The atoms are trapped in cages, which is different from that of SinEu and other transition metal-doped semiconductors, except for the GeEu cluster, which has a magnetic moment of 7μB for all clusters of GenEu (n = 2-13) The moments are almost the same as the 4f orbital moments of Eu atoms. The charge transfer between Ge and Eu atoms and the orbital hybridization of Eu atoms between 5d, 6p and 6s can enhance the local magnetic moment of Eu atoms, Magnetic moment.