A systematic study on the bimetallic mononuclear LinClK (n=1-6) superalkali clusters

Abstract

The geometrical structures, stabilities and electronic properties of bimetallic mononuclear LinClK(0,+1) (n=1-6) clusters were studied within the density functional theory. From the ground state geometries, the Cl atom prefers the apex position and the K atom is at either side position or at surface. The dissociation energy, second order energy difference and GapHL (HOMO-LUMO gap) points out that LinClK(n=2,4,6) and the LinClK+(n=1,3,5) clusters are more stable. According to their ionization energies, the clusters can be classified as superalkalis, but the systematic study signifying that noticeable ionisation energy difference appears between the smallest bimetallic mononuclear superalkali compound (LiClK) and rest of superalkali species. Upon ionisation, the detached electron is from K atom. The delocalised electrons except the LiClK+ point out that the clusters are hyperlithiated clusters. The delocalization type of 3c/2e is responsible from the higher stability of the closed shell clusters.