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

Zhu, Ben‐Chao; Liu, Guanghui; Deng, Ji Ping; Liu, Chunjing; Liao, Yan-Hua; Zeng, Lu; Zhao, Jun

doi:10.1039/d3ta01699d

Cited by 6 publications

(1 citation statement)

References 66 publications

(76 reference statements)

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“…Various spectral properties, such as IR, Raman, UV–vis, and photoelectron spectra, are powerful data to guide experimental verification. For example, these spectral values were calculated theoretically for magnesium-based clusters, − silicon-based clusters, , and boron-based clusters. , These studies, although they are mostly carried out theoretically and have no possibility of being experimentally confirmed in the short term, can, on the one hand, fill the database of atomic clusters and, on the other hand, they are basic scientific problems that must be clarified for people to understand the macroscopic structure of atoms aggregated into clusters to blocks. Therefore, the study of clusters with a wide range of material applicabilities, including their spectroscopic studies, is always favored by researchers.…”

Section: Introductionmentioning

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: Introductionmentioning

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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Structural and spectral properties of Gas-phase FMgn (n = 2–20) clusters based on DFT

Zhu,

Kang,

Liao

et al. 2024

Sci Rep

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Structure, stability, electronic structure, spectroscopy and chemical bonding properties of a fluorine atom doped gas-phase small to medium-sized magnesium clusters, FMg n (n = 2–20), systematically investigated by CALYPSO software together with density functional theory (DFT). Structural calculations showed that FMg n has a structural diversity which is rarely reported in other magnesium-based clusters before. F atoms were always located in the outer layer of the Mg n host clusters and only two or three Mg atoms surround it. FMg 18 was revealed to be supposed to have robust relative stability. Charge transfer and density of states were calculated for analyzing the electronic structure characteristics. Theoretical calculations of IR, Raman and UV–Vis spectra were computed to provide data guidelines for future experimental observations. Finally, the F–Mg and Mg–Mg chemical bonds of the FMg n clusters were analyzed, including the critical bonding points (BCPs) of Laplacian of electron density (Δρ), electron localization function (ELF) and interaction region indicator (IRI). The kind and strength of chemical bonds reveal the mechanism by which the F atom was rapidly stabilized by Mg n (n = 2–20) host clusters.

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Structural evolution, stability, electronic and bonding properties of sodium-doped magnesium cluster cations

Xie,

Li,

Zhao

et al. 2023

Molecular Physics

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

Abstract: The scientific aspects of hydrogen storage in a single Mg atom have been investigated by density functional theory (DFT) calculations on gas-phase MgHn (n=1-20) clusters. It was found, at least...

Cited by 6 publications

References 66 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

Structural and spectral properties of Gas-phase FMgn (n = 2–20) clusters based on DFT

Structural evolution, stability, electronic and bonding properties of sodium-doped magnesium cluster cations

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

Abstract: The scientific aspects of hydrogen storage in a single Mg atom have been investigated by density functional theory (DFT) calculations on gas-phase MgHn (n=1-20) clusters. It was found, at least...

Cited by 6 publications

References 66 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

Structural and spectral properties of Gas-phase FMgn (n = 2–20) clusters based on DFT

Structural evolution, stability, electronic and bonding properties of sodium-doped magnesium cluster cations

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

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