Adsorption properties of pyramidal superatomic molecules based on the structural framework of the Au<sub>20</sub> cluster

Liu, Qiman; Zhang, Manli; Zhang, Dawen; Hu, Yunhu; Zhu, Qi-Yong; Cheng, Longjiu

doi:10.1039/d2cp01552h

Cited by 3 publications

(3 citation statements)

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“…We determined the GM structures and other isomers for neutral Au n Ga ( n = 1–9) nano-alloys at the PBE0/Def2-TZVP level employing the GA program with DFT methods. In fact, such a strategy based on the functional and basis set has been widely applied to nano-alloys and rigorously confirmed to be authenticated. , Earlier work has reported configuration characters of anionic Au n Ga – ( n = 1–8) clusters, but they cannot guarantee that the optimized structures are globally optimal because the initial geometries are limited. Moreover, the connection of structure characteristics and electronic properties of them is still not well established.…”

Section: Resultsmentioning

confidence: 99%

Planar σ-Aromaticity in Ga-Doped Au Clusters

et al. 2023

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Recently, the first example of Au–Ga clusters is synthesized and characterized, which can be described by the jellium model as a superatom with 8 valence electrons that come from the joint contribution of Au and Ga atoms, opening a whole new field for further research. Here, the structure features and stability of one Ga-doped Au cluster with magic number electrons (6 and 8) are analyzed in detail. Moreover, the valence electron fillings and chemical bonding of them are also further explored. It is found that Au3Ga and Au5Ga clusters present planar configurations, and they have higher stability than that of neighbor clusters. The AIMD simulations show that these two clusters still have a good thermal stability at 500 K. The molecular orbital analyses show that the Au3Ga and Au5Ga have three and one typical delocalization orbital throughout the whole planar spaces, respectively, following the planar σ-aromaticity rule. The ELF and LOL analyses are further performed, and the results are consistent with the molecular orbital analyses. The NICSzz-scan curves confirm that the Au3Ga is more aromatic than the Au5Ga, and the reason is that the former has more delocalized electrons than the latter. Our work opens up aromaticity studies in the Au–Ga clusters.

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Section: Resultsmentioning

confidence: 99%

Planar σ-Aromaticity in Ga-Doped Au Clusters

et al. 2023

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“…34 Recently, we obtained pyramidal clusters through replacing a vertex Au atom of the Au 20 template with different M atoms (M = Li, Be, Ni, Cu, and Zn group atoms) and found predominantly covalent contributions of COÁ Á ÁM interactions. 35 The gradual activation of the C-O bond with the movement towards the metals has been detected by the experimental spectroscopy of the Au-CO complexes. [36][37][38] The bonding between CO and the metals is treated by the Blyholder model, where s donations and p-back donations take place.…”

Section: Introductionmentioning

confidence: 99%

The nature of stability and adsorption interactions of binary Au–Li clusters with bridge adsorption structures

Zhang

Zhu

Liu

et al. 2023

Phys. Chem. Chem. Phys.

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“…Sengupta and Chung unveiled reaction mechanisms of the hydrogenation of ethylene on two popular magic Au 8 and Au 20 [ 25 ]. Recently, we constructed a series of isoelectronic pyramidal clusters based on the framework of the Au 20 cluster and analyzed their adsorption properties and electron structures for CO molecules, which develops a new way to extend superatom catalysts from superatomic clusters and also gives an inference for extensions of single-atom catalysts [ 26 ].…”

Section: Introductionmentioning

confidence: 99%

New Insights into Adsorption Properties of the Tubular Au26 from AIMD Simulations and Electronic Interactions

Meng

Liu

2023

Molecules

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Recently, we revealed the electronic nature of the tubular Au26 based on spherical aromaticity. The peculiar structure of the Au26 could be an ideal catalyst model for studying the adsorptions of the Au nanotubes. However, through Google Scholar, we found that no one has reported connections between the structure and reactivity properties of Au26. Here, three kinds of molecules are selected to study the fundamental adsorption behaviors that occur on the surface of Au26. When one CO molecule is adsorbed on the Au26, the σ-hole adsorption structure is quickly identified as belonging to a ground state energy, and it still maintains integrity at a temperature of 500 K, where σ donations and π-back donations take place; however, two CO molecules make the structure of Au26 appear with distortions or collapse. When one H2 is adsorbed on the Au26, the H–H bond length is slightly elongated due to charge transfers to the anti-bonding σ* orbital of H2. The Au26-H2 can maintain integrity within 100 fs at 300 K and the H2 molecule starts moving away from the Au26 after 200 fs. Moreover, the Au26 can act as a Lewis base to stabilize the electron-deficient BH3 molecule, and frontier molecular orbitals overlap between the Au26 and BH3.

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Adsorption properties of pyramidal superatomic molecules based on the structural framework of the Au₂₀ cluster

Abstract: The pyramidal Au20 cluster is a highly inert and stable superatomic molecule, but it is not suitable as a potential catalyst for covalent bond activations, e.g., CO oxidation reaction. Here,...

Cited by 3 publications

References 68 publications

Planar σ-Aromaticity in Ga-Doped Au Clusters

Planar σ-Aromaticity in Ga-Doped Au Clusters

The nature of stability and adsorption interactions of binary Au–Li clusters with bridge adsorption structures

New Insights into Adsorption Properties of the Tubular Au26 from AIMD Simulations and Electronic Interactions

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Adsorption properties of pyramidal superatomic molecules based on the structural framework of the Au20 cluster

Abstract: The pyramidal Au20 cluster is a highly inert and stable superatomic molecule, but it is not suitable as a potential catalyst for covalent bond activations, e.g., CO oxidation reaction. Here,...

Cited by 3 publications

References 68 publications

Planar σ-Aromaticity in Ga-Doped Au Clusters

Planar σ-Aromaticity in Ga-Doped Au Clusters

The nature of stability and adsorption interactions of binary Au–Li clusters with bridge adsorption structures

New Insights into Adsorption Properties of the Tubular Au26 from AIMD Simulations and Electronic Interactions

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Adsorption properties of pyramidal superatomic molecules based on the structural framework of the Au₂₀ cluster