4.5 Article

New potential stable structures of XMgn (X = Ge, C, Sn; n=2-12) clusters: XMg8 with high stability

Journal

JOURNAL OF PHYSICS-CONDENSED MATTER
Volume 33, Issue 6, Pages -

Publisher

IOP Publishing Ltd
DOI: 10.1088/1361-648X/abc401

Keywords

DFT; stability; electronic structure; CALYPSO; XMgn clusters

Funding

  1. project of Fundamental Research Funds for the Central Universities [2019CDYGYB011]
  2. Cultivating Project for Young Scholar at Hubei University of Medicine [2013 QDJZR03]

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Multiple potential stable structures of X-doped magnesium clusters were investigated using CALYPSO structure searching software and density functional theory calculations. Among these clusters, XMg8 (X = Ge, C, Sn) were found to be the most stable due to the covalent sigma bond interaction of X-Mg and Mg-Mg. Theoretical calculations of IR and Raman spectra of XMg8 clusters were also conducted for future experimental observations.
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. XMgn (X = Ge, C, Sn; n = 3-7) clusters have similar geometric structure grows in tetrahedron, while the structures of XMgn (X = Ge, C, Sn; n = 8-12) are based on a kind of tower-like geometry. Interestingly, the relative stability computations indicate that XMg8 (X = Ge, C, Sn) are more stable than other clusters, and thus can be identified as magic clusters. In addition, XMg8'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 sigma 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 XMg8 (X = Ge, C, Sn) clusters were implemented for guiding further experimental observation.

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