AU5-5 / Aucentra - LARVOL DELTA

Plasmon-Induced Degradation of Short-Chain PFAS by Noble Metal Nanoclusters. (PubMed, J Phys Chem Lett) - "By considering icosahedral Ag55 and Au55 NCs, as well as different types of PFAS, we present a thorough study of plasmon-induced processes for NC-PFAS complexes...Furthermore, among all complexes, the Ag-PFBS complex exhibits the highest DHET with a total probability of 10%. Our Ehrenfest molecular dynamics simulations show that the PFAS in Ag-PFAS complexes undergo efficient degradation in the presence of these hot carriers, albeit at different rates."

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How many electrons to stabilize the icosahedral Cu55 core in ligated nanoclusters? The example of [Cu55(NHC)6]. (PubMed, Nanoscale) - "Similar calculations on related Au55 clusters provided comparable results, with the exception of the 52-electron count, which is not favored as a closed-shell with gold. Neutral ligands such as NHCs, are expected to stabilize efficiently the closed-shell 56-electron count, providing they are able to sterically screen all the "exposed" metal atoms."

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Dimerization of the Aβ42 under the Influence of the Gold Nanoparticle: A REMD Study. (PubMed, J Phys Chem B) - "The structural change of dimers in the presence and absence of the gold nanoparticle, Au55, was monitored over stable intervals...The influence of gold nanoparticles on the dimeric Aβ42 differs significantly from that of silver nanoparticles, which reduce β-content but increase coil-, turn-, and α-contents. The nature of inhibition will be discussed, in which the vdW interaction plays a driving force for the interaction between the Aβ42 dimer and the gold nanoparticle."

Journal • Alzheimer's Disease • CNS Disorders • Aβ42

A Divide-and-Conquer Approach to Nanoparticle Global Optimisation Using Machine Learning. (PubMed, J Chem Inf Model) - "This scheme was tested on a variety of multifunnel systems and yielded significant improvements to the times taken to locate the global minima of Lennard-Jones (LJ) nanoparticles, LJ75 and LJ104, as well as two metallic systems, Au55 and Pd88. However, difficulties were encountered for LJ98, providing insight into how the scheme could be further improved."

Journal • Machine learning

Bonding Interaction Within Concentric Structural Layers in Gold Superatoms. The Concentric Bond. (PubMed, Chemphyschem) - "Ligand-protected gold clusters display a rich structural diversity, featuring remarkable structures such as Au25(SR)18, Au55(PPh3)12Cl6, and CuAu144(SR)603+, involving a central core composed of consecutive layers...The concentric bond enables building a clear picture of the bonding acting in the overall cluster under the superatom concept. Such an approach expands the understanding of multi-layered cluster cores and is useful to further rationalize the bonding situation in metallic nanostructures."

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Underlying mechanisms of gold nanoalloys stabilization. (PubMed, J Chem Phys) - "These features are explained by Au's surface energy, packing efficiency, and charge transfer mechanisms, which are enhanced by the alloys' preference for adopting the structure of the alloying metal rather than the low-symmetry one presented by Au55. These generalizations provide insights into the interplay between electronic and structural properties in gold nanoalloys, contributing to the understanding of their stabilization mechanisms and potential applications in various fields."

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