Probing the structural evolution, electronic and vibrational properties of magnesium clusters doped with two lithium atoms

Liu, Su Hong; Qi, Ya Jie; Jin, Yu Zhu; Wang, Yu Ying; Liu, Cong; Ye, Hua; Zhang, Zi Xuan

doi:10.1016/j.commatsci.2022.111440

Cited by 3 publications

(1 citation statement)

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“…In addition, the stabilities of the host cluster were enhanced because the doped Li forms stronger Li-Mg bonds with the surrounding Mg atoms. Subsequently, Liu et al [38] created the Mg n clusters doped with two Li atoms. The results clearly showed that the foreign Li atoms induce noticeable effects on the structures and stabilities of the host clusters.…”

Section: Introductionmentioning

confidence: 99%

Probing the effects of lithium doping on structures, properties, and stabilities of magnesium cluster anions

Zhang

Zhao

et al. 2023

Chinese Phys. B

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Bimetallic clusters aroused tremendous interest because of the property changes that occur: structure, size, and composition. Herein, a structural search of the global minimum for anionic LiMg n – (n=2–11) clusters was performed using an efficient CALYPSO structural searching program with subsequent DFT calculations. A great variety of low energetic isomers converged, and the most stable ones were confirmed by comparing their total energy for each size. It is found that the iMg n – clusters are structurally consistent with corresponding Mg clusters anions except for LiMg5 – and LiMg7 –. In all the doped clusters, the Li atom prefers to occupy the convex position. Simulated PES, IR, and Raman spectra of iMg n – could be used as an essential evidence for identifying cluster structures experimentally in the future. Stability study revealed that a tower-like structure of LiMg9 – has prominent stability and can be identified as a magic number cluster. The reason might be that there are both closed-shell 1S21P61D102S2 electronic configurations and stronger Li-Mg bonds caused by sp hybridization in the LiMg9 – cluster.

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Section: Introductionmentioning

confidence: 99%