(广西大学 物理科学与工程技术学院,南宁 530004)
摘 要: 利用电荷离散变分Xα(SCC-DV- Xα)方法计算了ZrMn2和TiMn2及其氢化物的电子结构,分析了电子结构对吸氢性能的影响。结果表明:在ZrMn2氢化物中,H原子与Mn原子的成键作用强于H原子与Zr原子之间的相互作用; 在TiMn2H中,H原子也是主要与Mn的3p轨道成键,但与Ti的3p轨道也有一定的相互作用;H与Ti的3p轨道的弱键作用减弱了H与Mn的3p轨道的相互作用;吸氢使ZrMn2的c轴比a轴更容易产生变化。
关键字: 电子结构; 成键特征; ZrMn2; TiMn2
( College of Physics Science and Technology, Guangxi University, Nanning 530004, China)
Abstract: The electronic structures of ZrMn2 and TiMn2,which were applied to analyze the bonding styles between hydrogen and alloying elements in both of ZrMn2 and TiMn2 alloys,were investigated by self-consistent-charge discrete variational Xα method. The results show that hydrogen atom make a strong chemical bond with Mn atom rather than Zr atom and Ti atom in ZrMn2 and TiMn2 hydrides. The c axis of ZrMn2 unit cell can be changed easier than the a axis when hydrogen atom is absorbed.
Key words: electronic structure;bond character; ZrMn2; TiMn2