Metal Clusters
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2021 ◽  
Vol 448 ◽  
pp. 214184
Huizhen Ma ◽  
Junying Wang ◽  
Xiao-Dong Zhang

Molecules ◽  
2021 ◽  
Vol 26 (17) ◽  
pp. 5294
Alexey V. Bykov ◽  
Galina N. Demidenko ◽  
Linda Zh. Nikoshvili ◽  
Lioubov Kiwi-Minsker

Among different polymers nanostructured cross-linked aromatics have the greatest potential as catalytic supports due to their exceptional thermal and chemical stability and preservation of the active phase morphology. This work studies the ability of hyper-cross-linked polystyrene (HPS) to stabilize small Pdn and Ptn (n = 4 or 9) clusters. Unrestricted DFT calculations were carried out for benzene (BZ) adsorption at the BP level of theory using triple-zeta basis sets. The adsorption of BZ rings (stepwise from one to four) was found to result in noticeable gain in energy and stabilization of resulting adsorption complexes. Moreover, the interaction of metal clusters with HPS micropores was also addressed. For the first time, the incorporation of small clusters in the HPS structure was shown to influences its geometry resulting in the stabilization of polymer due to its partial relaxation.

Small ◽  
2021 ◽  
pp. 2101855
Kumaranchira Ramankutty Krishnadas ◽  
Ani Baghdasaryan ◽  
Rania Kazan ◽  
Ewa Banach ◽  
Jeremie Teyssier ◽  

2021 ◽  
pp. 100546
Wei Cao ◽  
Junhao Zhou ◽  
Zdravko Kochovski ◽  
Han Miao ◽  
Zhiming Gao ◽  

2021 ◽  
Jamelah S. Al-Otaibi ◽  
Y. Sheena Mary ◽  
Y. Shyma Mary

Abstract Investigation of the adsorption properties of 3-(adamantan-1-yl)-4-phenyl-1-[(4-phenylpiperazin-yl)methyl]-1H-1,2,4-triazole-5(4H)-thione (APT) with metal clusters (mC: Ag, Au and Cu) are reported using DFT method. APT is found to form stable cluster with transition metal clusters of copper, silver and gold. The drug-cluster complexation energy is slightly more for the gold nanocluster-drug complex. Dipole moment of the drug-gold cluster is found to be higher than that of the other systems. SERS studies demonstrate improved Raman signals for multiple wavenumbers of all APT-metal cluster complexes. Different spectroscopic, chemical and electronic properties are also investigated.

2021 ◽  
Li Liningfang ◽  
Ximing Luo ◽  
Jia Wang ◽  
Jilei Wang ◽  
You Song ◽  

Abstract The synthesis of large nano-sized cluster-molecules is a goal that synthesists and structural scientists have been pursuing, as well as a huge challenge. Herein, the largest 3d-4f metal clusters [email protected] and [email protected] until now are obtained through the “multi-anions-template” strategy, with a protein-sized metal frame (ca. 4.3 × 3.6 × 3.5 nm3). Different from the mixed distribution of 3d and 4f metals and the hollow structure in the previous giant 3d-4f clusters, for the dense core-shell structure [email protected] and [email protected], the Ln158 core with the highest Ln nuclearity number is induced by icosahedra-shaped templates [Cl12]12- or [Br12]12-, while 3d metals (Co) are distributed on its periphery. Their appearances point out a new structure type of non-open giant Ln-based clusters (metal number > 100) and provide an ideal model for studying the multi-level assembly of complex macromolecules. Additionally, [email protected] shows the largest magnetic entropy change (-∆Smmax = 46.95 J kg-1 K-1 under 2.0 K and ΔH = 7 T) among reported high-nuclearity 3d-4f clusters.

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