Searching new structures of beryllium-doped in small-sized magnesium clusters: Be2 Mgn Q (Q = 0, -1; n = 1-11) clusters DFT study

Abstract

Using CALYPSO method to search new structures of neutral and anionic beryllium-doped magnesium clusters followed by density functional theory (DFT) calculations, an extensive study of the structures, electronic and spectral properties of Be₂ Mg_n ^Q (Q = 0, -1; n = 2-11) clusters is performed. Based on the structural optimization, it is found that the Be₂ Mg_n ^Q (Q = 0, -1) clusters are shown by tetrahedral-based geometries at n = 2-6 and tower-like-based geometries at n = 7-11. The calculations of stability indicate that Be₂ Mg₅ ^Q=0 , Be₂ Mg₅ ^Q=-1 , and Be₂ Mg₈ ^Q=-1 clusters are "magic" clusters with high stability. The NCP shows that the charges are transferred from Mg atoms to Be atoms. The s- and p-orbitals interactions of Mg and Be atoms are main responsible for their NEC. In particular, chemical bond analysis including molecular orbitals (MOs) and chemical bonding composition for magic clusters to further study their stability. The results confirmed that the high stability of these clusters is due to the interactions between the Be atom and the Mg₅ or Mg₈ host. Finally, theoretical calculations of infrared and Raman spectra of the ground state of Be₂ Mg_n ^Q (Q = 0, -1; n = 1-11) clusters were performed, which will be absolutely useful for future experiments to identify these clusters.

Keywords: Be2MgnQ (Q = 0, −1; n = 1-11); DFT; infrared and Raman spectra; stability; structures.