Probing the Structural and Electronic Properties of Neutral and Anionic Lanthanum-Doped Silicon Clusters

Zhao, Ya-Ru; Bai, Ting Ting; Jia, Li Na; Wang, Xin; Hu, Yan; Zheng, Xiao Song; Hou, Si Ting

doi:10.1021/acs.jpcc.9b07184

Cited by 94 publications

(29 citation statements)

References 50 publications

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“…Here we rely on the CALYPSO code [45][46][47] , which can quickly search the most stable structures of the clusters on the bases of the particle swarm optimization algorithm. The validity of this method for clusters structure predicting has been demonstrated by its successful application of various clusters [48][49][50][51][52][53][54][55] . In detail, trial structures of the clusters are ordered in generations in the process of searching.…”

Section: Discussionmentioning

confidence: 99%

Probing the structural evolution and electronic properties of divalent metal Be2Mgn clusters from small to medium-size

Zhang

Wang

et al. 2020

Sci Rep

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Bimetallic clusters have aroused increased attention because of the ability to tune their own properties by changing size, shape, and doping. in present work, a structural search of the global minimum for divalent bimetal Be 2 Mg n (n = 1-20) clusters are performed by utilizing CALYPSO structural searching method with subsequent Dft optimization. We investigate the evolution of geometries, electronic properties, and nature of bonding from small to medium-sized clusters. it is found that the structural transition from hollow 3D structures to filled cage-like frameworks emerges at n = 10 for Be 2 Mg n clusters, which is obviously earlier than that of Mg n clusters. the Be atoms prefer the surface sites in small cluster size, then one Be atom tend to embed itself inside the magnesium motif. At the number of Mg larger than eighteen, two Be atoms have been completely encapsulated by caged magnesium frameworks. in all Be 2 Mg n clusters, the partial charge transfer from Mg to Be takes place. An increase in the occupations of the Be-2p and Mg-3p orbitals reveals the increasing metallic behavior of Be 2 Mg n clusters. the analysis of stability shows that the cluster stability can be enhanced by Be atoms doping and the Be 2 Mg 8 cluster possesses robust stability across the cluster size range of n = 1-20. There is s-p hybridization between the Be and Mg atoms leading to stronger Be-Mg bonds in Be 2 Mg 8 cluster. this finding is supported by the multi-center bonds and Mayer bond order analysis. Scientific RepoRtS |(2020) 10:6052 | https://doi.

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Section: Discussionmentioning

confidence: 99%

Probing the structural evolution and electronic properties of divalent metal Be2Mgn clusters from small to medium-size

Zhang

Wang

et al. 2020

Sci Rep

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“…However, these clusters can be considered to be based on the deformation of the tetrahedron (SiMg 3 ±1 ) and a kind of tower (such as SiMg 8 −1 , but not the atoms fixed in this position). It is necessary to point out that this type of structure growth mechanism is not discovered for the first time, and has been confirmed to exist in the previous reports of metal alloy cluster studies (Xia et al, 2016;Li et al, 2017;Chen et al, 2018;Zhao et al, 2019). However, it is worth noting that SiMg 8 −1…”

Section: +1mentioning

confidence: 62%

“…In recent years, there has been an increasing amount of reports on using atomic clusters together with the first-principle to predict new stable nanomaterials as potential sensors (Ding et al, 2015;Jin et al, 2015Jin et al, , 2016Xia et al, 2016;Li et al, 2017;Chen et al, 2018;Shao et al, 2019;Zhao et al, 2019;Zhang et al, 2020) such as nanomaterials of Zr-B, Ta-B and Fe-O systems, etc. Nanomaterials of silicon and magnesium are inevitable and are studied through their clusters structures.…”

Section: Introductionmentioning

confidence: 99%

Probing on the Stable Structure of Silicon-Doped Charged Magnesium Nanomaterial Sensor: SiMgn±1 (N = 2−12) Clusters DFT Study

et al. 2020

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The stable structures of silicon-doped charged magnesium nanomaterial sensor, SiMg n ±1 (n = 2−12) clusters, were systematically investigated using the CALYPSO approach coupled with the density functional theory (DFT). The growth mechanism of SiMg n ±1 (n = 2−12) nanosensors shows that the tetrahedral and tower-like structures are two basic structures, and almost all other clusters' geometries are based on their variants. Most importantly, the fascinating SiMg 8 −1 and SiMg 8 +1 clusters are obtained through stability calculations of all the lowest energy state of clusters. These two clusters show the strongest local stability and thus can be served as reliable candidates for experimentally fabricated silicon-doped magnesium nanosensor. Electronic structural properties and chemical bonding analysis are also adopted to further study the stability of SiMg 8 −1 and SiMg 8 +1 nanosensors. The theoretical calculations of infrared (IR) and Raman spectra of SiMg−1 8and SiMg+1 8clusters show that their strongest spectral frequencies are distributed in the range of 80−240 cm −1. We believe that our studies will stimulate future synthesis of silicon-doped magnesium in IoT nanosensors.

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“…CALYPSO software ( Wang et al, 2010 , 2012 ) was utilized to search the initial geometries of AuMg n ( n = 2–12) nanoclusters. CALYPSO can perform predictions of the energetically low-lying isomers structures at given chemical compositions and pressure for nanoclusters ( Lv et al, 2012 ; Zhao et al, 2019 ; Lu et al, 2020 ) in gas-phase and crystals ( Lu and Chen, 2020a , 2020b , 2021 ; Sun et al, 2020 ; Chen et al, 2021 ) via particle swarm optimization (PSO) algorithm. To search for as many low-lying energy isomers of AuMg n ( n = 2–12) nanoclusters as possible, the following strategy will be employed.…”

Section: Computational Methods Detailsmentioning

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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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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Probing the Structural and Electronic Properties of Neutral and Anionic Lanthanum-Doped Silicon Clusters

Cited by 94 publications

References 50 publications

Probing the structural evolution and electronic properties of divalent metal Be2Mgn clusters from small to medium-size

Probing the structural evolution and electronic properties of divalent metal Be2Mgn clusters from small to medium-size

Probing on the Stable Structure of Silicon-Doped Charged Magnesium Nanomaterial Sensor: SiMgn±1 (N = 2−12) Clusters DFT Study

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

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