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基于密度泛函理论,优化了LaNi5及其氢化物LaNi5Hn(n=1,2,3,4,5)晶体的能量、体积以及原子坐标,并把优化得到的结果与目前已经取得的一些结果进行比较分析。结果显示,随晶胞贮氢量的增加,三个晶胞参数a、b、c和γ角的值都显著增加,且每增加一个氢原子,晶体的密度都略有减小。
The energy, volume and atomic coordinates of LaNi5Hn (n = 1, 2, 3, 4, 5) crystals are optimized based on the density functional theory and the results of the optimization are compared with those obtained so far comparative analysis. The results show that the values of a, b, c and γ of the three unit cells increase significantly with the increase of hydrogen storage capacity, and the density of the crystal decreases slightly with each additional hydrogen atom.