First-principles studies of the caged germanium clusters with gold doping and their adsorption on graphdiyne nanosheets

Zhang, Yaming; Zhao, Wuduan; Lu, Jun; Zhang, Yunfeng; Li, Xiaojun

doi:10.1016/j.molliq.2022.120968

Cited by 3 publications

(2 citation statements)

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“…exploring the optical features of the species. [24] The two-level expression is widely utilized to further gain insight into nonlinear optical properties, [25] defined as the following equation:…”

Section: Nonlinear Optical Propertiesmentioning

confidence: 99%

Probing the effects of gold doping on structural, electronic and nonlinear optical properties of caged X₂₀H₂₀ (X=Si, Ge, Sn, Pb) clusters

Zhang,

Li,

2024

Eur J Inorg Chem

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Carbon family elements (Si, Ge, Sn, Pb) have attracted a lot of attention because of their unique structural features and potential applications in microelectronics industry. Here, the structure, chemical stability, electronic properties, and nonlinear optical properties of neutral and charged Au@X20H20 (X = Si, Ge, Sn, Pb) clusters have been systematically studied using density‐functional theory calculations. Structurally, the neutral/anionic Au@X20H20 (X = Si, Ge, Sn) as well as cationic Au@Pb20H20 possess Au‐endohedral (XH)20 unit, forming fullerene‐like framework, whereas other species are Au‐doped structures with hydrogen‐bridged bond. Analysis of binding energy and HOMO‐LUMO energy gaps reveals that the charged clusters possess high chemical stabilities due to closed‐shell structures. The charge transfers from X20 cage to Au atom, and the Au atom acts as electron acceptor. The Au atom and charged states play an important role in the structural stability, and can effectively modulate the electronic properties of clusters. Interestingly, the neutral Au@X20H20 (X = Si, Sn) clusters possess large first hyperpolarizabilities, especially for Au@Sn20H20, which has remarkably giant value (~5.65 × 10^8 a.u.), and the enhanced NLO behaviors can be further explained by the TDDFT calculation. The work may provide a theoretical reference for further applications considered as novel cluster‐assembled nanomaterials.

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Section: Nonlinear Optical Propertiesmentioning

confidence: 99%

Probing the effects of gold doping on structural, electronic and nonlinear optical properties of caged X₂₀H₂₀ (X=Si, Ge, Sn, Pb) clusters

Zhang,

Li,

2024

Eur J Inorg Chem

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“…This method is capable of providing not only Lewis's bonding elements (1c-2e lone pairs and 2c-2e "classical" bonds) but also a non-classic multi-center representation of delocalized bonds (nc-2e bonds, where n � 3), which allows to introduce the concepts of aromaticity naturally. AdNDP is effectively used to decipher the chemical bonding pattern of molecules, [24,25] solid materials, [28,29] and clusters, which is the most essential for the current work; more specifically, it was applied for describing and interpreting structure properties of Boron clusters, [30][31][32][33] Aluminum clusters, [34][35] Tin clusters, [36][37] Germanium [38][39][40] and many others. [41][42][43][44][45][46][47] This makes the approach adequate for bonding analysis of bismuth polycation clusters.…”

Section: Introductionmentioning

confidence: 99%

Bismuth Infrared Star: Being at a Glance

Pozdeev

Rublev

Boldyrev

2023

Chemistry A European J

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Bismuth polycations have garnered significant attention from researchers due to their extraordinary and counter‐intuitive structures and stoichiometries. Despite extensive experimental and theoretical investigations, our understanding of the bonding in such clusters remains insufficient. In this study, we conducted an AdNDP bonding analysis to elucidate the bonding characteristics using both homoatomic and heteroatomic bismuth clusters with various stoichiometries. By analyzing the calculated nucleus‐independent chemical shift data, we confirmed the aromatic nature of these species. We identified some universal bonding patterns that can be applied to a range of homoatomic and heteroatomic bismuth clusters. Additionally, we performed calculations of absorbance and fluorescence spectra to gain insights into the near‐infrared emission and establish a potential correlation between absorbance and the identified bonding patterns.

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Selective Capture of Germanium from Water by a Hydrotalcite-Based Ion-Imprinted Polymer: Performance and Mechanism

Wu,

Zhang,

Zhang

et al. 2024

ACS Appl. Polym. Mater.

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In this work, a germanium ion-imprinted polymer (Ge-IIP) based on α-bromobutyric intercalation-modified hydrotalcite was synthesized by atom transfer radical polymerization and applied for the capture of germanium ions from wastewater. In particular, layered hydrotalcite as a skeleton support induced in situ polymerization of Ge-IIPs to form graded pores, and an α-bromobutyric interlayer was also used as an initiator to induce graft polymerization of functional monomers of 3-dihydroxypropyl-2-acrylate to form strong coordination cavities for germanium ions. Batch experiment results showed that Ge-IIPs could effectively capture germanium at a pH value of 3, and the maximum adsorption capacity was up to 55.18 mg·g–1. The adsorption kinetics and isotherms indicated that the capture of germanium was consistent with a pseudo-second-order kinetic model and a Freundlich isotherm model. The distribution coefficient values of Ge(IV) adsorption by Ge-IIPs in a coexisting metal ion solution were as high as 25 231.36 mL·g–1, indicating significant capture selectivity. In addition, Ge-IIPs showed good reusability, and the uptake rate of germanium could still reach 98.45% after 5 cycles. Furthermore, density functional theory calculation indicated that the efficient selective capture of germanium by Ge-IIPs may be attributed to the ion exchange and surface complexation between germanium ions and the abundance of o-hydroxyl groups in the Ge-IIP structure. The excellent salt tolerance and adsorption selectivity of Ge-IIPs provide the possibility for its practical application in germanium recovery from wastewater.

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First-principles studies of the caged germanium clusters with gold doping and their adsorption on graphdiyne nanosheets

Cited by 3 publications

References 103 publications

Probing the effects of gold doping on structural, electronic and nonlinear optical properties of caged X₂₀H₂₀ (X=Si, Ge, Sn, Pb) clusters

Probing the effects of gold doping on structural, electronic and nonlinear optical properties of caged X₂₀H₂₀ (X=Si, Ge, Sn, Pb) clusters

Bismuth Infrared Star: Being at a Glance

Selective Capture of Germanium from Water by a Hydrotalcite-Based Ion-Imprinted Polymer: Performance and Mechanism

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First-principles studies of the caged germanium clusters with gold doping and their adsorption on graphdiyne nanosheets

Cited by 3 publications

References 103 publications

Probing the effects of gold doping on structural, electronic and nonlinear optical properties of caged X20H20 (X=Si, Ge, Sn, Pb) clusters

Probing the effects of gold doping on structural, electronic and nonlinear optical properties of caged X20H20 (X=Si, Ge, Sn, Pb) clusters

Bismuth Infrared Star: Being at a Glance

Selective Capture of Germanium from Water by a Hydrotalcite-Based Ion-Imprinted Polymer: Performance and Mechanism

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Product

Resources

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Probing the effects of gold doping on structural, electronic and nonlinear optical properties of caged X₂₀H₂₀ (X=Si, Ge, Sn, Pb) clusters

Probing the effects of gold doping on structural, electronic and nonlinear optical properties of caged X₂₀H₂₀ (X=Si, Ge, Sn, Pb) clusters