Theoretical Study of Isomers of Doped Clusters M2Al42 with Light Element Dopants M inside and on the Surface of the Aluminum Cage

Abstract

Structures, energies, and spectroscopic characteristics of the isomers of the family of doubly doped М2Al42 clusters with dopants M from the first two periods and H, Cu, and Zn atoms located in different positions at the surface and in the inner cavity of the aluminum cage have been calculated by the density functional theory method. The effect of the dopant nature on the relative energies of isomers and on the energies of their dissociation along the channels М2Al42 → 2М + Al42 and М2Al42 + 2Al → 2М+ Al44. The results are compared with the results of previous DFT calculations of endohedral (M@Al12) and exohedral (Al@)MAl11) isomers of the simpler doped clusters MAl12 with the same dopants M. The influence of the aluminum cage size on the relative energy stability of the surface and and internal sopant positions is considered.