A DFT study on structural evolution, electronic property and spectral analysis of yttrium-doped germanium clusters

Zeng, Jin-Kun; Wang, Huai-Qian; Li, Huifang; Xie, Biao; Jiang, Long-Ying; Zhang, Jiaming; Qin, Lan-Xin

doi:10.1080/00268976.2023.2189492

Cited by 7 publications

(1 citation statement)

References 47 publications

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“…The reliability of these search methods has been demonstrated in many published articles. 29–33 The steps for structure screening are as follows: firstly, over thousands of clusters are generated by SK and ABC, and coarse optimization is carried out at the PBE0/Lanl2dz level (using the ‘PBE0’ functional 34 with a scalar relativistic effective core potential (RECP) and the Lanl2dz basis set 35–38 ). Secondly, top 20–30 low-lying energy isomers were reoptimized at the PBE0/M/SDD//Sn/Lanl08(d) level.…”

Section: Methodsmentioning

confidence: 99%

Exploring the stability and aromaticity of rare earth doped tin cluster MSn₁₆⁻ (M = Sc, Y, La)

Zeng,

Wang,

et al. 2024

Phys. Chem. Chem. Phys.

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Section: Methodsmentioning

confidence: 99%

Exploring the stability and aromaticity of rare earth doped tin cluster MSn₁₆⁻ (M = Sc, Y, La)

Zeng,

Wang,

et al. 2024

Phys. Chem. Chem. Phys.

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Dinitrogen Activation by Heteronuclear Metal Carbide Cluster Anions Y_1‐3CoC_1,2⁻: An Experimental and DFT Study

Wang,

et al. 2024

ChemCatChem

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Mass spectrometry was used to observe the reactions between Y‐Co heteronuclear metal carbide cluster anions Y1‐3CoC1,2– and N2 at room temperature. Y2CoC1,2– can produce Co ejection products, in which Y2CoC– also has N2 association products; YCoC2– and Y3CoC– only generate N2 association products, while YCoC– and Y3CoC2– are inert to N2. Detailed reaction pathways were obtained through density functional theory calculations, which reasonably explain the experimental phenomena. Co is superior to Y as the electrophilic reaction site in the clusters and is the preferential initial adsorption site for N2. Some crucial steps were identified, including N–N dissociation, CC–N formation, C−CN dissociation, and C−N formation. The energy barriers of these steps are closely related to the coordination mode of N/N2 and C/C2 in clusters. Two indicators, the N–N bond length and the Mayer bond order, were utilized to describe the activation degree of the N–N bond. Analyses on the density of states and the frontier molecular orbitals reveal the electronic structures of key intermediates for N–N dissociation. The reaction mechanisms of N2 activation on Y‐Co carbide clusters obtained may lay a preliminary foundation for the further development of catalysts for nitrogen reduction reaction (NRR).

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Pentagonal bipyramid-shaped REGe6− (RE = Sc, Y, La, Ce, Pr, Nd, Pm, Sm, and Eu) clusters with adjustable magnetic moments

Qin,

Li,

Xiao

et al. 2023

Chemical Physics

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A DFT study on structural evolution, electronic property and spectral analysis of yttrium-doped germanium clusters

Cited by 7 publications

References 47 publications

Exploring the stability and aromaticity of rare earth doped tin cluster MSn₁₆⁻ (M = Sc, Y, La)

Exploring the stability and aromaticity of rare earth doped tin cluster MSn₁₆⁻ (M = Sc, Y, La)

Dinitrogen Activation by Heteronuclear Metal Carbide Cluster Anions Y_1‐3CoC_1,2⁻: An Experimental and DFT Study

Pentagonal bipyramid-shaped REGe6− (RE = Sc, Y, La, Ce, Pr, Nd, Pm, Sm, and Eu) clusters with adjustable magnetic moments

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A DFT study on structural evolution, electronic property and spectral analysis of yttrium-doped germanium clusters

Cited by 7 publications

References 47 publications

Exploring the stability and aromaticity of rare earth doped tin cluster MSn16− (M = Sc, Y, La)

Exploring the stability and aromaticity of rare earth doped tin cluster MSn16− (M = Sc, Y, La)

Dinitrogen Activation by Heteronuclear Metal Carbide Cluster Anions Y1‐3CoC1,2−: An Experimental and DFT Study

Pentagonal bipyramid-shaped REGe6− (RE = Sc, Y, La, Ce, Pr, Nd, Pm, Sm, and Eu) clusters with adjustable magnetic moments

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Product

Resources

About

Exploring the stability and aromaticity of rare earth doped tin cluster MSn₁₆⁻ (M = Sc, Y, La)

Exploring the stability and aromaticity of rare earth doped tin cluster MSn₁₆⁻ (M = Sc, Y, La)

Dinitrogen Activation by Heteronuclear Metal Carbide Cluster Anions Y_1‐3CoC_1,2⁻: An Experimental and DFT Study