Abstract
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. XMg
n
(X = Ge, C, Sn; n = 3–7) clusters have similar geometric structure grows in tetrahedron, while the structures of XMg
n
(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 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 XMg8 (X = Ge, C, Sn) clusters were implemented for guiding further experimental observation.
Funder
project of Fundamental Research Funds for the Central Universities
Cultivating Project for Young Scholar at Hubei University of Medicine
Subject
Condensed Matter Physics,General Materials Science
Cited by
19 articles.
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