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

Journal of Computational Chemistry
Lu ZengBen-Chao Zhu

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 MgQ n (Q = 0, -1; n = 2-11) clusters is performed. Based on the structural optimization, it is found that the Be2 MgQ n(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 Mg0 5, Be2 Mg-1 5, and Be2 Mg-1 8clusters 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 MgQ n (Q = 0, -1; n = 1-11) clusters were performed, which will be absolutely useful ...Continue Reading

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Citations

Oct 23, 2020·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Lu ZengBen-Chao Zhu

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