【摘要】 采用基于密度泛函理论的第一性原理计算方法,研究了氮化硼纳米管六元环中心吸附5d过渡金属原子后体系的几何结构,电子结构和磁性性质.研究发现,吸附原子向一个氮原子或硼原子偏移;吸附体系在费米能级附近出现明显的杂质能级;各个体系的总磁矩随原子序数出现规律性变化,局域磁矩主要分布在吸附原子上.更多还原

【Abstract】 The geometries,electronic structures and magnetic properties of boron nitride nanotubes absorbed by5 d transition metal atoms are investigated by a first principles method based on Density Function Theory. The results show that the adsorbed atoms approach to one of the boron or nitrogen atoms in the hex-atomic ring. Furthermore,impurity levels appear around Fermi levels. Total magnetic moments change regularly with the increasing atom number,while the local magnetic moments are mainly located at the adsorbed atoms.更多还原