Decrypting the Structural, Electronic and Spectroscopic Properties of GeMgn+(n=2-12) Clusters: A DFT Study

被引：7

作者：

Liao, Yan-Hua ^{[1
]}

Guo, Jia ^{[2
]}

Deng, Ping-Ji ^{[2
]}

Dai, Wei ^{[3
]}

Zeng, Lu ^{[4
]}

Zhu, Ben-Chao ^{[2
]}

机构：

[1] Hubei Polytech Univ, Sch Math & Phys, Huangshi 435003, Hubei, Peoples R China

[2] Hubei Univ Med, Sch Publ Hlth, Shiyan 442000, Peoples R China

[3] Hubei Univ Educ, Dept Phys & Mech & Elect Engn, Wuhan 430205, Peoples R China

[4] Chongqing Univ, Coll Mat Sci & Engn, Chongqing 400044, Peoples R China

来源：

JOURNAL OF CLUSTER SCIENCE | 2022年 / 33卷 / 03期

关键词：

DFT; CALYPSO; Stability; Electronic properties; GeMgn+ clusters; SILVER; MG2SI; MG2GE;

D O I：

10.1007/s10876-021-02039-y

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

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.

引用

页码：1093 / 1101

页数：9

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