Understanding the geometric structure, electronic and stability properties of anionic germanium-doped magnesium clusters: Gas-phase GeMgn- (n=2-12) DFT study
Li, Yu-Jin Hao, Yu-Jie Jiang, Ke Zeng, Lu Sun, Feng-Yue
Understanding the geometric structure, electronic and stability properties of anionic germanium-doped magnesium clusters: Gas-phase GeMgn- (n=2-12) DFT study
Li, Yu-Jin 1Hao, Yu-Jie 1Jiang, Ke 2Zeng, Lu 3Sun, Feng-Yue1
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作者信息
1. Jilin Univ
2. Union Resources & Engn Co LTD
3. Chongqing Univ
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Abstract
Gas-phase GeMgn- (n = 2-12) clusters were fully researched through CALYPSO and Gaussian software with DFT in this work. Structural evolution studies show that all GeMgn- (n = 3-12) clusters grow based on tetrahedron like and tent-like geometries. It is found that GeMg8- cluster possesses the highest relative stability and can be regarded as a "magic " cluster. The charge transfer property is illustrated by calculations showing that Ge atoms always passively accept electrons, while Mg-n hosts always lose electrons. The valence electron configuration confirms that the cluster formation is mainly originated from the interaction of the 4s4p-orbitals hybridization of Ge with the 3s3p-orbitals hybridization of Mg atoms. The simulated PES of the ground state of GeMgn- (n = 2-12) clusters were also reported. ELF analysis indicates that Mg-Mg covalent bonding occurs in clusters larger than GeMg4- and Ge-Mg bonding is affected by Mg-Mg bonding into the low ELF region. DOS analysis was implemented for the GeMg8- cluster and it can be found that the Ge and Mg atoms contribute to the orbitals mainly from the sigma-bonds. Finally, to provide data support for finding GeMg8- cluster in spectroscopic experiments, theoretical calculations of IR and Raman spectra of GeMg8- were performed.
NSTL
Elsevier