Rapid 3D roll-up of gas-phase planar gold clusters and affinity and alienation for Mg and Ge: A theoretical study of MgGeAun (n=1–12) clusters

Zhu, Ben‐Chao; Deng, Ping-Ji; Guo, Jia; Kang, Wenbin; Bao, Lei

doi:10.1016/j.isci.2022.105215

Cited by 6 publications

(3 citation statements)

References 76 publications

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“…The search for all initial low-lying energy isomers’ structures of NbMg n ( n = 2–12) on the global potential energy surface was performed by CALYPSO software . CALYPSO is a useful tool to efficiently predict the structures of crystals, , clusters, − or functional materials under external environments (e.g., pressure), , given only the chemical composition of the compound. The initial 50 structures were randomly generated by symmetric constraints, and subsequently, 80% of the previous-generation structures with high fitness were selected using the particle swarm optimization algorithm to generate new structures, while the remaining 20% were randomly generated.…”

Section: Methodsmentioning

confidence: 99%

DFT-Based Study of the Structure, Stability, and Spectral and Optical Properties of Gas-Phase NbMg_n (n = 2–12) Clusters

Gao,

Liu,

et al. 2023

ACS Omega

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Gas-phase NbMg n (n = 2−12) clusters were fully searched by CALYPSO software, and then the low-energy isomers were further optimized and calculated under DFT. It is shown that the three lowest energy isomers of NbMg n (n = 3−12) at each size are grown from two seed structures, i.e., tetrahedral and pentahedral structures, and the transition size occurs at the NbMg 8 cluster. Interestingly, the relative stability calculations of the NbMg 8 cluster ground-state isomer stand out under the examination of several parameters' calculations. The charge-transfer properties of the clusters of the ground-state isomers of various sizes had been comprehensively investigated. In order to be able to provide data guidance for future experimental probing of these ground-state clusters, this work also predicted infrared and Raman spectra at the same level of theoretical calculations. The results show that the multipeak nature of the IR and Raman spectra predicts that it is difficult to distinguish them directly. Finally, the optical properties of these clusters were investigated by calculating the static linear, second-order nonlinear, and third-order nonlinear coefficients. Importantly and interestingly, the NbMg 8 cluster was shown to have superior nonlinear optical characteristics to all other clusters; thus, it is a powerful candidate for a potentially ultrasensitive nonlinear optical response device for some special purpose.

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Section: Methodsmentioning

confidence: 99%

DFT-Based Study of the Structure, Stability, and Spectral and Optical Properties of Gas-Phase NbMg_n (n = 2–12) Clusters

Gao,

Liu,

et al. 2023

ACS Omega

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“…Au 19 M (M = Cr, Mn, Fe) have been shown to be magnetic copies of the golden pyramid [28]. Non-transitional metal elements such as Li, Na, Mg, Al, Si, P and S have also been reported to be able to dope or mix with Au clusters [29][30][31][32][33]. Intriguingly, specific non-transition metal constituents, notably those characterized by p-electron valence configurations such as Al and Si, exhibit a preference for adopting non-planar arrangements when combined with Au clusters, thus showcasing a pronounced suitability for experimental synthesis.…”

Section: Introductionmentioning

confidence: 99%

Large-size gold–aluminum alloy cluster Al₁₂Au₆₀ stabilized by an encapsulating B₁₂ icosahedron: a first-principles study

Guo,

Liu,

Chen

et al. 2024

J. Phys. D: Appl. Phys.

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The investigation of novel clusters incorporating gold (Au) has garnered escalating attention due to their intriguing architectures and experimental synthesis feasibility. In this study, a large-size gold-aluminum alloy clusters with an icosahedral B12 as core, specifically the B12@Al12Au60 cluster, was proposed and demonstrated remarkable stability as ascertained through first-principles calculations. The core-shell assembly, B12@Al12Au60, exhibiting I symmetry, is characterized by the incorporation of an icosahedral B12 motif within the outer shell of Al12Au60 framework. Through thorough analysis encompassing vibrational frequency and molecular dynamics simulations, the structural stability of the core-shell B12@Al12Au60 is thoroughly investigated. The electronic characteristics are probed through adaptive natural density partitioning analysis, revealing the presence of 66 multi-center two-electron σ bonds distributed across the entirety of the core-shell configuration. Furthermore, scrutiny of distinct dimeric configurations composed of the core-shell B12@Al12Au60 underscores their relative autonomy, potentially engendering prospects for applications within cluster-assembled materials.

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“…21 On the other hand, it also helps researchers understand more about the electronic structure, charge transfer and the nature of the chemical bonds between the atoms in these clusters. Taking the study of pure and metal-doped metal-atom clusters as an example, for instance, GeMgAu n (n = 1-12), 22 GaMg n (n = 2-12), 23 Be m Mg n (m = 1,2; n = 1-12), 24,25 and Mg n (n = 2-56), 26 have shown that in small-sized metal-atom clusters, the critical size of the metal bonding properties is still difficult to nd directly. However, the search for the size of chemical bonding phase transitions in clusters of metal atoms is of great scientic interest and has been one of the most important objects of research in the eld of cluster studies.…”

Section: Introductionmentioning

confidence: 99%

Study of the hydrogen absorption behaviour of a “number-sensitive” Mg atom: ultra-high hydrogen storage in MgH_n (n = 1–20) clusters

Zhu

Liu²,

Deng

et al. 2023

J. Mater. Chem. A

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Rapid 3D roll-up of gas-phase planar gold clusters and affinity and alienation for Mg and Ge: A theoretical study of MgGeAun (n=1–12) clusters

Cited by 6 publications

References 76 publications

DFT-Based Study of the Structure, Stability, and Spectral and Optical Properties of Gas-Phase NbMg_n (n = 2–12) Clusters

DFT-Based Study of the Structure, Stability, and Spectral and Optical Properties of Gas-Phase NbMg_n (n = 2–12) Clusters

Large-size gold–aluminum alloy cluster Al₁₂Au₆₀ stabilized by an encapsulating B₁₂ icosahedron: a first-principles study

Study of the hydrogen absorption behaviour of a “number-sensitive” Mg atom: ultra-high hydrogen storage in MgH_n (n = 1–20) clusters

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Rapid 3D roll-up of gas-phase planar gold clusters and affinity and alienation for Mg and Ge: A theoretical study of MgGeAun (n=1–12) clusters

Cited by 6 publications

References 76 publications

DFT-Based Study of the Structure, Stability, and Spectral and Optical Properties of Gas-Phase NbMgn (n = 2–12) Clusters

DFT-Based Study of the Structure, Stability, and Spectral and Optical Properties of Gas-Phase NbMgn (n = 2–12) Clusters

Large-size gold–aluminum alloy cluster Al12Au60 stabilized by an encapsulating B12 icosahedron: a first-principles study

Study of the hydrogen absorption behaviour of a “number-sensitive” Mg atom: ultra-high hydrogen storage in MgHn (n = 1–20) clusters

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DFT-Based Study of the Structure, Stability, and Spectral and Optical Properties of Gas-Phase NbMg_n (n = 2–12) Clusters

DFT-Based Study of the Structure, Stability, and Spectral and Optical Properties of Gas-Phase NbMg_n (n = 2–12) Clusters

Large-size gold–aluminum alloy cluster Al₁₂Au₆₀ stabilized by an encapsulating B₁₂ icosahedron: a first-principles study

Study of the hydrogen absorption behaviour of a “number-sensitive” Mg atom: ultra-high hydrogen storage in MgH_n (n = 1–20) clusters