First-principles calculations on small MgnZn and Mgn-1Zn2 clusters: Structures, stability, electronic properties

Li, Zhi; Zhao, Zhen; Zhou, Zhonghao; Wang, Hongbin; Li, Shengli

doi:10.1016/j.matchemphys.2017.07.049

Cited by 23 publications

(3 citation statements)

References 27 publications

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“…In conclusion, based on the small size of AuMg n-1 or smaller, AuMg n ( n = 2–12) nanoclusters can usually be formed by adsorption of Mg atoms in different directions, and the interesting point is that the direction of adsorption does not have a fixed pattern. Such result is consistent with many existed Mg-based nanoclusters reported ( Li et al, 2017 ; Zeng et al, 2020 , 2021 ; Zhu et al, 2020 ). However, despite the many similarities, the structures of gold-doped Mg nanoclusters have unique properties compared to other Mg-based nanoclusters studies.…”

Section: Resultssupporting

confidence: 93%

“…However, despite the many similarities, the structures of gold-doped Mg nanoclusters have unique properties compared to other Mg-based nanoclusters studies. For example, the structure of AuMg 3 nanoclusters is 2D planar, while the lowest energy heterostructures of Be ( Zeng et al, 2020 ), Si ( Zhu et al, 2020 ), C, Ge, Sn ( Zeng et al, 2021 ), Zn-doped ( Li et al, 2017 ) Mg nanoclusters of corresponding sizes are all ortho-tetrahedral in shape. Interestingly, although the ground-state structures of AuMg 9 and BeMg 9 ( Zeng et al, 2020 ) look similar, the significant difference between them is that the Au atom locates on the surface of AuMg 9 while the Be atom is absorbed into the inside of BeMg 9 .…”

Section: Resultsmentioning

confidence: 99%

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Computational Exploration on the Structural and Optical Properties of Gold-Doped Alkaline-Earth Magnesium AuMgn (n = 2–12) Nanoclusters: DFT Study

et al. 2022

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Using CALYPSO crystal search software, the structural growth mechanism, relative stability, charge transfer, chemical bonding and optical properties of AuMgn (n = 2–12) nanoclusters were extensively investigated based on DFT. The shape development uncovers two interesting properties of AuMgn nanoclusters contrasted with other doped Mg-based clusters, in particular, the planar design of AuMg3 and the highly symmetrical cage-like of AuMg9. The relative stability study shows that AuMg10 has the robust local stability, followed by AuMg9. In all nanoclusters, the charge is transferred from the Mg atoms to the Au atoms. Chemical bonding properties were confirmed by ELF analysis that Mg-Mg formed covalent bonds in nanoclusters larger than AuMg3. Static polarizability and hyperpolarizability calculations strongly suggest that AuMg9 nanocluster possesses interesting nonlinear optical properties. Boltzmann distribution weighted average IR and Raman spectroscopy studies at room temperature verify that these nanoclusters are identifiable by spectroscopic experiments. Finally, the average bond distance and average nearest neighbor distance were fully investigated.

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Section: Resultssupporting

confidence: 93%

Section: Resultsmentioning

confidence: 99%

Computational Exploration on the Structural and Optical Properties of Gold-Doped Alkaline-Earth Magnesium AuMgn (n = 2–12) Nanoclusters: DFT Study

et al. 2022

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“…In cluster structure prediction, many studies have successfully revealed its validity. [42][43][44][45][46][47][48][49][50] For each cluster size, there are more than 800 structurally different isomers located at 20 generations. It provides 50 structures in each generation, 70% of which are generated by PSO and the rest are newly produced.…”

Section: Methodsmentioning

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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Searching new structures of beryllium‐doped in small‐sized magnesium clusters: Be₂Mg_n^Q (Q = 0, −1; n = 1–11) clusters DFT study

Zeng

Deng

et al. 2020

J Comput Chem

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Using CALYPSO method to search new structures of neutral and anionic beryllium‐doped magnesium clusters followed by density functional theory (DFT) calculations, an extensive study of the structures, electronic and spectral properties of Be2MgnQ (Q = 0, −1; n = 2–11) clusters is performed. Based on the structural optimization, it is found that the Be2MgnQ (Q = 0, −1) clusters are shown by tetrahedral‐based geometries at n = 2–6 and tower‐like‐based geometries at n = 7–11. The calculations of stability indicate that Be2Mg5Q=0, Be2Mg5Q=−1, and Be2Mg8Q=−1 clusters are “magic” clusters with high stability. The NCP shows that the charges are transferred from Mg atoms to Be atoms. The s‐ and p‐orbitals interactions of Mg and Be atoms are main responsible for their NEC. In particular, chemical bond analysis including molecular orbitals (MOs) and chemical bonding composition for magic clusters to further study their stability. The results confirmed that the high stability of these clusters is due to the interactions between the Be atom and the Mg5 or Mg8 host. Finally, theoretical calculations of infrared and Raman spectra of the ground state of Be2MgnQ (Q = 0, −1; n = 1–11) clusters were performed, which will be absolutely useful for future experiments to identify these clusters.

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First-principles calculations on small MgnZn and Mgn-1Zn2 clusters: Structures, stability, electronic properties

Cited by 23 publications

References 27 publications

Computational Exploration on the Structural and Optical Properties of Gold-Doped Alkaline-Earth Magnesium AuMgn (n = 2–12) Nanoclusters: DFT Study

Computational Exploration on the Structural and Optical Properties of Gold-Doped Alkaline-Earth Magnesium AuMgn (n = 2–12) Nanoclusters: DFT Study

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

Searching new structures of beryllium‐doped in small‐sized magnesium clusters: Be₂Mg_n^Q (Q = 0, −1; n = 1–11) clusters DFT study

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First-principles calculations on small MgnZn and Mgn-1Zn2 clusters: Structures, stability, electronic properties

Cited by 23 publications

References 27 publications

Computational Exploration on the Structural and Optical Properties of Gold-Doped Alkaline-Earth Magnesium AuMgn (n = 2–12) Nanoclusters: DFT Study

Computational Exploration on the Structural and Optical Properties of Gold-Doped Alkaline-Earth Magnesium AuMgn (n = 2–12) Nanoclusters: DFT Study

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

Searching new structures of beryllium‐doped in small‐sized magnesium clusters: Be2MgnQ (Q = 0, −1; n = 1–11) clusters DFT study

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Searching new structures of beryllium‐doped in small‐sized magnesium clusters: Be₂Mg_n^Q (Q = 0, −1; n = 1–11) clusters DFT study