Au2Si20: a honeycomb-shaped structure with short Au−Au single bond at the centre coordinated by twelve Si5 pentagons and reinforced by strong Au−Si interactions and aromaticity

Lu, Sheng-Jie; Wu, Li-Shun; Yin, Bao-Hua; Lin, Feng; Chao, Mingyong

doi:10.1080/00268976.2019.1692152

Cited by 5 publications

(1 citation statement)

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“…An unbiased searching for the initial structures of TaSi n – and TaSi n clusters was performed by crystal structure analysis using particle swarm optimization (CALYPSO) software coupled with DFT at the B3LYP/Si/6-31G(d)/Ta/LanL2DZ level. The detailed information on CALYPSO can be found elsewhere. − Briefly, the initial geometries of TaSi n – and TaSi n clusters were generated in ordered generations in the searching processes. Each generation included 50 structures with 70% being produced by the PSO algorithm and the remaining ones being generated randomly.…”

Section: Experimental and Theoretical Methodsmentioning

confidence: 99%

Structural Evolution and Electronic Properties of TaSi_n^–/0 (n = 2–15) Clusters: Size-Selected Anion Photoelectron Spectroscopy and Theoretical Calculations

et al. 2020

J. Phys. Chem. A

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The structural evolution and electronic properties of TaSi n −/0 (n = 2−15) clusters are explored using anion photoelectron spectroscopy accompanied by quantum chemical calculations. The Ta atom in TaSi n −/0 is inclined to interact with more Si atoms and has high coordination numbers. The theoretical calculations show that TaSi 2 −/0 have trianglur structures and TaSi 3 −/0 adopt pyramid structures, while the geometries of TaSi n −/0 (n = 4−7) are all exohedral structures dominated by bipyramid-based configurations with the Ta atom face-capping the Si n motifs. TaSi 8 −/0 and TaSi 9−10 − have boat-shaped geometries, whereas TaSi 9−10 neutrals adopt bipyramid-based geometries instead of boat-shaped ones. TaSi 11 − and TaSi 12 are confirmed as the critical size of transiting from exohedral to endohedral structures for anionic and neutral clusters, respectively. TaSi 12−15 −/0 have pentagonal or hexagonal prism-based geometries. Natural population analysis shows that the electron transfers from Si n skeletons to Ta atom. The second-order energy differences (Δ 2 E) and incremental binding energy (ΔE I ) values exhibit strong odd−even alternations, suggesting that the TaSi n-odd −/0 clusters are more stable than the adjacent TaSi n-even −/0 ones, except that TaSi 12 −/0 are more stable than TaSi 11 −/0 and TaSi 13 −/0 .

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Section: Experimental and Theoretical Methodsmentioning

confidence: 99%

Structural Evolution and Electronic Properties of TaSi_n^–/0 (n = 2–15) Clusters: Size-Selected Anion Photoelectron Spectroscopy and Theoretical Calculations

et al. 2020

J. Phys. Chem. A

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Geometrical and electronical characteristics of Ta2Gen−/0 (n = 16–22) clusters: Emergence of Ta2-unit-encapsulated tubular structure composed of three hexagons at n = 18

Wang,

2024

Computational and Theoretical Chemistry

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Structural evolution from exohedral to endohedral geometries, dynamical fluxionality, and structural forms of medium-sized anionic and neutral Au₂Si_n (n = 8–20) clusters

2020

Phys. Chem. Chem. Phys.

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Au₂Si₂₀: a honeycomb-shaped structure with short Au−Au single bond at the centre coordinated by twelve Si₅ pentagons and reinforced by strong Au−Si interactions and aromaticity

Cited by 5 publications

References 100 publications

Structural Evolution and Electronic Properties of TaSi_n^–/0 (n = 2–15) Clusters: Size-Selected Anion Photoelectron Spectroscopy and Theoretical Calculations

Structural Evolution and Electronic Properties of TaSi_n^–/0 (n = 2–15) Clusters: Size-Selected Anion Photoelectron Spectroscopy and Theoretical Calculations

Geometrical and electronical characteristics of Ta2Gen−/0 (n = 16–22) clusters: Emergence of Ta2-unit-encapsulated tubular structure composed of three hexagons at n = 18

Structural evolution from exohedral to endohedral geometries, dynamical fluxionality, and structural forms of medium-sized anionic and neutral Au₂Si_n (n = 8–20) clusters

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Au2Si20: a honeycomb-shaped structure with short Au−Au single bond at the centre coordinated by twelve Si5 pentagons and reinforced by strong Au−Si interactions and aromaticity

Cited by 5 publications

References 100 publications

Structural Evolution and Electronic Properties of TaSin–/0 (n = 2–15) Clusters: Size-Selected Anion Photoelectron Spectroscopy and Theoretical Calculations

Structural Evolution and Electronic Properties of TaSin–/0 (n = 2–15) Clusters: Size-Selected Anion Photoelectron Spectroscopy and Theoretical Calculations

Geometrical and electronical characteristics of Ta2Gen−/0 (n = 16–22) clusters: Emergence of Ta2-unit-encapsulated tubular structure composed of three hexagons at n = 18

Structural evolution from exohedral to endohedral geometries, dynamical fluxionality, and structural forms of medium-sized anionic and neutral Au2Sin (n = 8–20) clusters

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Au₂Si₂₀: a honeycomb-shaped structure with short Au−Au single bond at the centre coordinated by twelve Si₅ pentagons and reinforced by strong Au−Si interactions and aromaticity

Structural Evolution and Electronic Properties of TaSi_n^–/0 (n = 2–15) Clusters: Size-Selected Anion Photoelectron Spectroscopy and Theoretical Calculations

Structural Evolution and Electronic Properties of TaSi_n^–/0 (n = 2–15) Clusters: Size-Selected Anion Photoelectron Spectroscopy and Theoretical Calculations

Structural evolution from exohedral to endohedral geometries, dynamical fluxionality, and structural forms of medium-sized anionic and neutral Au₂Si_n (n = 8–20) clusters