【摘要】 基于密度泛函理论,计算了复合物NinH(n≤6)的能量,得到Nin、H的最佳结合方式——H最可能和Nin(n=1,2)顶点结合,和Nin(n=3~6)最可能桥结合.讨论了H对Nin磁性的影响:结合H使Nin(n=1~2,5~6)的磁性变弱了;Nin(n=3,4)的磁性增强了.更多还原

【Abstract】 The energy of complexes of NinH(n≤6) were calculated with a density-functional method. The top site is the energetically favorable binding site for atomic H bond at nickel clusters (n=1~2), and atomic H tends to bond at bridge sites for Nin(n=3~6). Atomic H was found to change the magnetic moments of nickel clusters. The magnetic moments of nickel clusters (n=1, 2, 5, 6) decreased while those of nickel clusters (n=3, 4) increased.更多还原