Structure and energetics of Li/Na, Li/K, and K/Na bimetallic hexamers

A systematic study of neutral mixed clusters, Li_6?x Na _x , Li_6?x K _x and K_6?x Na _x (x = 0–6), was performed within the framework of density functional theory. The aim of this work is to explore the geometry variation and the energy change of homonuclear hexamers (Li₆ and K₆) induced by impurities. It is found that the geometry of bimetallic hexamers varies with their compositions. The geometries of resulting clusters show evolution from D_4h symmetry for Li₆ to D_3h symmetry for Na₆ and K₆. The stability of bimetallic hexamers has been also explained in terms of binding energy, excess energy, the second difference in energy, and the highest occupied molecular orbital–lowest unoccupied molecular orbital (HOMO–LUMO) gaps. It is found that replacing each Li–Li bond with Li–Na or Li–K bonds decreases the cluster stability, while replacing each K–K bond by K–Na leads to stability enhancement. Examining the cluster stability, excess energy and second difference in energy reveal that among studied bimetallic hexamers, Li₂Na₄ is the most stable mixed hexamer.