ZrMn_2和TiMn_2的电子结构与成键特征

Correlation between electronic structures and bond character for ZrMn_2 and TiMn_2

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。

The electronic structures of ZrMn_2 and TiMn_2, which were applied to analyze the bonding styles between hydrogen and alloying elements in both of ZrMn_2 and TiMn_2 alloys, were investigated by self-consistent-charge discrete variational X_α method. The results show that hydrogen atom make a strong chemical bond with Mn atom rather than Zr atom and Ti atom in ZrMn_2 and TiMn_2 hydrides. The c axis of ZrMn_2 unit cell can be changed easier than the a axis when hydrogen atom is absorbed.