Geometries, Electronic and Magnetic Properties of Au_n and Au_n_iLi (n=2-6) Clusters Using Density Functional Theory

摘要

Electronic and magnetic properties of Au_n and Au_(n-1)Li (n=2-6) clusters are investigated using spin polarized density functional theory. It has been found that pure (Au_n) and doped (Au_(n-1)Li) gold clusters with even number of atoms have higher chemical stabilities. Au_6 exhibits maximum chemical stability due to its highest HOMO-LUMO gap. Further, Au_2, Au_6, AuLi and Au_5Li clusters are relatively more chemically stable than their neighboring ones. Moreover, Lidoping enhances the chemical stabilities of gold clusters which is much pronounced at n=2. It has also been found that magnetic behavior of gold clusters is not affected by doping with Li atom.