Endohedral group-14 clusters Au@X12 (X = Ge, Sn, Pb) and their anions: A first-principles study

Zhang, Yunfeng; Li, Xiaojun; Lu, Jun; Li, Shuna; Zhang, Yunguang

doi:10.1016/j.molliq.2023.121477

Cited by 5 publications

(3 citation statements)

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“…The “substitution geometries” was the second approach, used to replace one Sn atom in the Sn n +1 compound with the Zr atom. The third approach that was executed selects the configurations that have already been published in the previous literature as supplements. − ,− For the second phase, these initial isomers were then further optimized at PBE0, B3LYP, , and CAM-B3LYP functionals, respectively, which provided reliable results. − Considering the high computational costs and accuracy, − we chose the triple-ζ LANL2TZ , basis set for the Zr atom, which is provided with a quasi-relativistic effective core potential, and the cc-pVTZ-PP , basis set for the Sn atom, which is provided with a relativistic effective core pseudopotential. Symmetry constraints were not presented during this process.…”

Section: Methodsmentioning

confidence: 99%

“…The TMX 10 +/0/– (TM = Cu, Ag, Au; X = Ge, Sn, Pb) and the ZnSn x ( x = 1–12) clusters were studied using B3LYP and CCSD(T) theory by Tai et al, − and it was found that the enhanced stability of CuX 10 ± , AuX 10 ± , ZnSn 10 , and ZnSn 12 magic clusters can be rationalized by the three-dimensional aromaticity. Recently, Au@X 12 (X = Ge, Sn, Pb) and their anions were explored using the B3LYP scheme by Zhang et al, who found that Au@Sn 12 and Au@Pb 12 clusters possess the perfect icosahedral structure and high chemical stabilities because of their spherical aromaticity. On the experimental aspect, the mass abundance spectra of binary TM-doped semimetal (SM) TMSM x (SM = Si, Ge, Sn, Pb, and TM = Cr, Mn, Cu, Zn) clusters were recorded by Neukermans et al, who interpreted the enhanced abundance of several sizes on the basis of the peculiarly stable dopant-encapsulated structures.…”

Section: Introductionmentioning

confidence: 99%

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Structural Growth Pattern, Electronic Configurations, and Spectral and Thermochemistry Properties of ZrSn_n^0/–/2– (n = 4–17) Nanoscale Compounds: A Systematic Study Using Density Functional Theory

Zhang,

Yang,

Dong

2024

ACS Omega

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By performing density functional theory (DFT) calculations for geometric optimization in conjunction with the artificial bee colony algorithm for cluster (ABCluster) global search approach, the ground-state structures of the neutral, anionic, and dianionic ZrSn n 0/−/2− (n = 4−17) nanoscale compounds are obtained. Their structural growth evolution, spectral information, and electronic and thermochemical properties are investigated. Regarding the architectural evolution of the neutral, anion, and dianionic species, ZrSn n 0/−/2− (n = 4−17) compounds possess two different stages of adsorption patterns in which, when n = 4−7 and n = 8−17, ZrSn 4 0/−/2− and ZrSn 8 0/−/2− compounds as the basic motif adsorb Sn atoms to become the larger clusters, respectively. The simulated photoelectron spectra (PES) of anionic compounds are in good agreement with the available experimental PES. The infrared and Raman spectra can be summarized as follows: under infrared vibrational modes, the sealed cages of ZrSn n 0/−/2− compounds belong to the deformation mode, and under Raman vibrational modes, they belong to the breathing mode of the Sn cage framework. The density of states (DOS) spectra and natural population analysis (NPA) indicate that the interaction between the Zr atom and Sn n frameworks of capsulated compounds has been developing stronger than for unsealed compounds. The results of thermochemical properties, molecular orbital shell (MOs) analysis, and ultraviolet−visible (UV−vis) absorption spectrum indicate that the neutral ZrSn 16 nanoscale compound possesses not only both thermodynamic and chemical stability but also far-infrared sensing and optoelectronic properties and hence, is the best building block motif for new multipurpose nanoscale materials.

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Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Structural Growth Pattern, Electronic Configurations, and Spectral and Thermochemistry Properties of ZrSn_n^0/–/2– (n = 4–17) Nanoscale Compounds: A Systematic Study Using Density Functional Theory

Zhang,

Yang,

Dong

2024

ACS Omega

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“…In analogy to atoms, superatoms can also react with each other and form dimers or linear trimers of Pt@Ag 12 units [5][6][7][8].…”

Section: Introductionmentioning

confidence: 99%

Symmetry and Electronic Properties of Metallic Nanoclusters

Roduner

2023

Symmetry

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Spherical nanoclusters with countable member atoms and delocalized valence orbitals are superatoms with properties analogous to those of simple atoms. This is reflected, in particular, in their optical spectra and magnetic properties, in a similar sense to transition metal ions and complexes. Clusters can be of low-spin or high-spin with considerable contributions to magnetism by the large cluster orbital magnetic moment. Due to the large radius of the clusters, they can be diamagnetic with an unusually high diamagnetic susceptibility. Gold and platinum, which in the bulk are non-magnetic, show pronounced superparamagnetism associated with their high-spin nature, and the magnetic moment can be trapped in symmetry-breaking environments so that hysteresis pertains far beyond room temperature. A significant deviation from hydrogen-like orbitals results from the shape of the confining potential, which has the effect that the orbital quantum number ℓ is not limited to values less than the principal quantum number n.

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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

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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Endohedral group-14 clusters Au@X12 (X = Ge, Sn, Pb) and their anions: A first-principles study

Cited by 5 publications

References 76 publications

Structural Growth Pattern, Electronic Configurations, and Spectral and Thermochemistry Properties of ZrSn_n^0/–/2– (n = 4–17) Nanoscale Compounds: A Systematic Study Using Density Functional Theory

Structural Growth Pattern, Electronic Configurations, and Spectral and Thermochemistry Properties of ZrSn_n^0/–/2– (n = 4–17) Nanoscale Compounds: A Systematic Study Using Density Functional Theory

Symmetry and Electronic Properties of Metallic Nanoclusters

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

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Endohedral group-14 clusters Au@X12 (X = Ge, Sn, Pb) and their anions: A first-principles study

Cited by 5 publications

References 76 publications

Structural Growth Pattern, Electronic Configurations, and Spectral and Thermochemistry Properties of ZrSnn0/–/2– (n = 4–17) Nanoscale Compounds: A Systematic Study Using Density Functional Theory

Structural Growth Pattern, Electronic Configurations, and Spectral and Thermochemistry Properties of ZrSnn0/–/2– (n = 4–17) Nanoscale Compounds: A Systematic Study Using Density Functional Theory

Symmetry and Electronic Properties of Metallic Nanoclusters

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

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Product

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Structural Growth Pattern, Electronic Configurations, and Spectral and Thermochemistry Properties of ZrSn_n^0/–/2– (n = 4–17) Nanoscale Compounds: A Systematic Study Using Density Functional Theory

Structural Growth Pattern, Electronic Configurations, and Spectral and Thermochemistry Properties of ZrSn_n^0/–/2– (n = 4–17) Nanoscale Compounds: A Systematic Study Using Density Functional Theory

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