Investigating the structural and electronic properties of anionic calcium-doped magnesium clusters

In recent years, the structure and properties of alkaline earth metal-doped Mg clusters have attracted much attention. Here, we investigated the structural properties, stability analysis, chemical bonding prop-erties and charge transfer properties of Ca2Mgn over line (n = 1-15) nanoclusters by using the efficient CALYPSO structure search software and the DFT full domain search method based on B3PW91 level calculation. It is found that most of their ground state structures can inherit pure Mgn + 2 over line (n = 1-15) clusters with high symmetry. We further compare the experimental and theoretical PES spectral data using pure Mgn + 2 over line (n = 1-15) and find a high agreement, which also indicating the validity of my calculated all-domain most stable structure. We found the outstanding stability of the pentagonal Ca2Mg7 over line by stability anal-ysis. Charge transfer occurred in all Ca2Mgn over line clusters, and this transfer was from Ca to Mg. The chemical bonding properties and molecular orbital revealed that the contribution of Mg -s and Mg -p to the molec-ular orbitals led to the formation of strong Mg-Mg bonds in the Ca2Mg7 over line cluster, the s-p hybridization between Ca and Mg atoms and between Mg and Mg atoms also led to more powerful Mg-Mg bonds and Ca-Mg bonds, which is strong evidence for the stability of the Ca2Mg7 over line clusters.(c) 2023 Elsevier B.V. All rights reserved.