New potential stable structures of X Mg n ( X = Ge, C, Sn; n = 2–12) clusters: X Mg 8 with high stability

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Abstract
Several potential stable structures of X -doped magnesium ( X = Ge, C, Sn) clusters have been fully investigated by using CALYPSO structure searching software together with density functional theory calculations. X Mg n ( X = Ge, C, Sn; n = 3–7) clusters have similar geometric structure grows in tetrahedron, while the structures of X Mg n ( X = Ge, C, Sn; n = 8–12) are based on a kind of tower-like geometry. Interestingly, the relative stability computations indicate that X Mg 8 ( X = Ge, C, Sn) are more stable than other clusters, and thus can be identified as magic clusters. In addition, X Mg 8 's ( X = Ge, C, Sn) high stability and atomic interactions contained in structures are studied through their electronic localization function and molecular orbitals. It is shown that the covalent σ bond interaction of X –Mg and Mg–Mg are mainly responsible for their robust stability. Finally, the theoretical calculations of IR and Raman spectra of X Mg 8 ( X = Ge, C, Sn) clusters were implemented for guiding further experimental observation.
Funding Information
  • Project of Fundamental Research Funds for the Central Universities (2019CDYGYB011)
  • Cultivating Project for Young Scholar at Hubei University of Medicine (2013 QDJZR03)

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