The geometric structures, electronic and magnetic properties of the 3d transition metal doped clusters Pd12M （M = Sc-Ni） are studied using the semi^core pseudopots density functional theory. The groundstate geometric structure of the Pd12M cluster is probably of pseudoicosahedron. The Ih-Pd12M cluster has the most thermodynamic stability in five different symmetric isomers. The energy gap shows that Pd12M cluster is partly metallic. Both the absolutely predominant metal bond and very weak covalent bond might exist in the Pdl2M cluster. The magnetic mo- ment of Pd12M varies from 0 to 5 μB, implying that it has a potential application in new nanomaterials with tunable magnetic properties.
本文使用密度泛函理论(density functional theory,DFT)中的广义梯度近似(generalized gradient approximation,GGA)研究了经碱金属原子Li、过渡金属原子Ti和Fe原子修饰的富勒烯C18B2M(M=Li,Ti,Fe)的储氢性能.研究发现,C18B2由于B的替代掺杂,比C20对金属原子具有更高的结合能.由平均吸附能分析可知:C18B2Li对H2的吸附能力较弱,C18B2Fe对H2的吸附能力过强,而C18B2Ti对H2的平均吸附能介于0.45—0.59 e V之间,介于物理吸附和化学吸附之间(0.2—0.6 e V),因此可以实现常温下的可逆储氢.C18B2M(M=Li,Ti,Fe)能够吸附的H2数目最多分别为4,6和4.由储氢机理分析可知:C18B2Li主要通过碱金属离子激发的静电场来吸附H2,而C18B2Ti和C18B2Fe主要通过金属原子与H2之间的Kubas作用来吸附H2.由于C18B2Ti既有较大的储氢数目,又可以实现可逆储氢,因此有望开发成新型纳米储氢材料.
