Journal
JOURNAL OF CLUSTER SCIENCE
Volume 33, Issue 3, Pages 1093-1101Publisher
SPRINGER/PLENUM PUBLISHERS
DOI: 10.1007/s10876-021-02039-y
Keywords
DFT; CALYPSO; Stability; Electronic properties; GeMgn+ clusters
Categories
Funding
- National Innovation and Entrepreneurship Training Program for College Students Grant [202010920018]
- Scientific and Technological Research Program of Education Department of Hubei Province [B20172611]
- Excellent Talents Foundation of Hubei Polytechnic University [16xjz01c]
- project of Fundamental Research Funds for the Central Universities [2019CDYGYB011]
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A detailed theoretical study on the structures, electronic, and spectroscopic properties of GeMgn+ (n = 2-12) clusters was reported utilizing the CALYPSO program and density functional theory (DFT). GeMg8+ was found to exhibit robust local stability, qualifying it as a magic cluster. Charge transfer analysis revealed that germanium atoms act as electron acceptors while magnesium atoms act as electron donors in all clusters.
A detailed comprehensive theoretical study on the structures, electronic and spectroscopic properties of GeMgn+ (n = 2-12) clusters has been reported through CALYPSO program together with density functional theory (DFT). It is shown that the geometrical growth patterns of the ground state GeMgn+ clusters are tetrahedral-based in the size range of n from 5 to 7 and tent-based geometry at n = 8-12. GeMg8+ is found to has robust local stability and thus can be identified as a magic cluster. Charge transfer analysis indicates that germanium atoms are electron receivers in all clusters, while magnesium atoms are electron donors. Finally, the GeMg8+ has been further studied, including the relationship between its chemical bond properties and stability, infrared and Raman spectra.
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