Investigation of KnCl (n=2-7) atomic clusters

The lowest energy structures along with the low lying isomer, stabilities and electronic properties of KnCl (n=2-7) clusters were studied within the density functional theory. The geometrical structures, stabilities, electronic properties of KnCl+ (n=2-7) clusters were also provided. The second order energy difference, dissociation energy and GapHL (HOMO-LUMO gap) point out that KnCl(n=3, 5, 7) and KnCl+(n= 2, 4, 6) clusters are more stable. The calculated adiabatic ionization energy (AIE) for the KnCl (n=2-6) clusters are in agreement with the measured ionization energies. Keywords: Geometrical structure, Stability, Electronic properties.