5d 过渡金属原子吸附氮化硼纳米管的第一性原理计算

摘要

The geometries, electronic structures and magnetic properties of boron nitride nanotubes absorbed by 5d transition metal atoms are investigated by a first principles method based on Density Function Theory.The re-sults show that the adsorbed atoms approach to one of the boron or nitrogen atoms in the hex-atomic ring.Further-more, 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.%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。