Y_(12)TM(TM=Sc,Ti,V,Cr,Mn,Fe,Co,Ni,Cu,Zn)团簇的电子结构与磁性研究

The study of electronic structure and magnetic properties of Y_(12)TM(TM=Sc,Ti,V,Cr,Mn,Fe,Co,Ni,Cu,Zn) clusters

基于第一性原理,在密度泛函理论框架下,用广义梯度近似(GGA)研究了二十面体Y12TM(TM=Sc、Ti、V、Cr、Mn、Fe、Co、Ni、Cu、Zn)团簇的电子结构和磁性,计算了它们的束缚能(BE)、中心原子到表面原子的间距、最高占据轨道(HOMO)、最低未占据轨道(LUMO)及其能隙.研究表明:Y13、Y12Sc、Y12Ti、Y12V、Y12Cr团簇的主体原子和杂质原子呈现出铁磁性作用,而Y12Mn、Y12Fe、Y12Co、Y12Ni、Y12Cu、Y12Zn团簇的主体原子和杂质原子呈现出反铁磁作用.

Based on the first-principle, the electron structure and magnetic properties of the icosahedral Y12TM cluster are investigated using the generalized gradient approximation（GGA） under the density functional theory framework. Its binding energy（BE）, equilibria interatomic distance, the highest occupy molecule orbit（HO-MO）, the lowest unoccupy molecule orbit （LUMO）, the gap between the highest occupy molecule orbit（HO- MO） and the lowest unoccupy molecule orbit（LUMO） are calculated. The dependence of equilibria interatomic distance, binding energy and energy gap with atomic number are analysed. It is found that antiferrimagnet interaction are emerged on the host atom and doped atom of clusters Y13, Y12Sc, Y12Ti, Y12V, Y12Cr, contrarily, ferrimagnet interaction are emerged on the host atom or doped atom of other clusters.