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TiFe是有用的贮氢材料。TiFe具有Cscl晶型。晶格中有两种八面体空隙,即Ti_4Fe_2原子簇中的和Ti_2Fe_4原子簇中的八面体空隙。有迹象表明:H原子优先进入Ti_4Fe_2原子簇中央的八面体空隙。我们用量子化学DVX_a方法计算Ti_4Fe_2和Ti_4Fe_2H原子簇的化学键结构,
TiFe is a useful hydrogen storage material. TiFe has a Cscl crystal form. There are two kinds of octahedral voids in the lattice, which are octahedral voids in Ti_4Fe_2 clusters and Ti_2Fe_4 clusters. There are indications that H atoms preferentially enter the octahedral voids in the center of the Ti_4Fe_2 cluster. We use the quantum chemistry DVX_a method to calculate the chemical bond structure of Ti_4Fe_2 and Ti_4Fe_2H clusters,