采用基于密度泛函理论(Density functional theory'DFT)的总体能量和平面波赝势方法,计算了LaNi5-xCox(x=0,0.5)贮氢合金及其氢化物的晶体结构、电子结构和成键特性,获得了其总体能量、能带结构、态密度以及Mulliken布居值;计算结果表明:在LaNi5合金中,Ni2c与La原子间的相互作用大于Ni3g与La原子问的相互作用,Ni2c-Ni2c和Ni3g-Ni3g原子间存在明显的共价作用.合金中引入Co原子和H原子后,Ni2c-Ni2c和Ni3g-Ni3g相互作用明显减弱.H与Ni3g之间共价作用明显大于H与Ni2c间作用,即在四面体中引入H后,晶格膨胀导致Ni2c原子向外移动,使合金a轴膨胀大于c轴膨胀.
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