Global optimization of chemical cluster structures: Methods, applications, and challenges
J Zhang, VA Glezakou - International Journal of Quantum …, 2021 - Wiley Online Library
Chemical clusters are relevant to many applications in catalysis, separations, materials, and
energy sciences. Experimentally, the structure of clusters is difficult to determine, but it is …
energy sciences. Experimentally, the structure of clusters is difficult to determine, but it is …
Toward Solution Syntheses of the Tetrahedral Au20 Pyramid and Atomically Precise Gold Nanoclusters with Uncoordinated Sites
Conspectus A long-standing objective of cluster science is to discover highly stable clusters
and to use them as models for catalysts and building blocks for cluster-assembled materials …
and to use them as models for catalysts and building blocks for cluster-assembled materials …
Structural isomerism in gold nanoparticles revealed by X-ray crystallography
Revealing structural isomerism in nanoparticles using single-crystal X-ray crystallography
remains a largely unresolved task, although it has been theoretically predicted with some …
remains a largely unresolved task, although it has been theoretically predicted with some …
Fluxionality of catalytic clusters: when it matters and how to address it
H Zhai, AN Alexandrova - ACS Catalysis, 2017 - ACS Publications
Small clusters secured at a given size, for example, via deposition on surfaces of
semiconductors, can be remarkable catalysts. In the so-called “non-scalable” regime, where …
semiconductors, can be remarkable catalysts. In the so-called “non-scalable” regime, where …
Distance makes a difference in crystalline photoluminescence
Z Gan, Y Liu, L Wang, S Jiang, N **a, Z Yan… - Nature …, 2020 - nature.com
Crystallization-induced photoluminescence weakening was recently revealed in ultrasmall
metal nanoparticles. However, the fundamentals of the phenomenon are not understood yet …
metal nanoparticles. However, the fundamentals of the phenomenon are not understood yet …
Magic-number gold nanoclusters with diameters from 1 to 3.5 nm: Relative stability and catalytic activity for CO oxidation
Relative stability of geometric magic-number gold nanoclusters with high point-group
symmetry (I h, D 5 h, O h) and size up to 3.5 nm, as well as structures obtained by global …
symmetry (I h, D 5 h, O h) and size up to 3.5 nm, as well as structures obtained by global …
Isomeric Effects of Au28(S-c-C6H11)20 Nanoclusters on Photoluminescence: Roles of Electron-Vibration Coupling and Higher Triplet State
The exploration of near-infrared photoluminescence (PL) from atomically precise
nanoclusters is currently a prominent area of interest owing to its importance in both …
nanoclusters is currently a prominent area of interest owing to its importance in both …
Neural network potentials for dynamics and thermodynamics of gold nanoparticles
For understanding the dynamical and thermodynamical properties of metal nanoparticles,
one has to go beyond static and structural predictions of a nanoparticle. Accurate description …
one has to go beyond static and structural predictions of a nanoparticle. Accurate description …
Structural Evolution and Stability Trend of Small-Sized Gold Clusters Aun (n = 20–30)
Structural evolution and stability pattern of pure neutral gold clusters Au n in the small size
range of n= 20–30 are examined using density functional theory (DFT) calculations. The …
range of n= 20–30 are examined using density functional theory (DFT) calculations. The …
Probing anion–molecule complexes of atmospheric relevance using anion photoelectron detachment spectroscopy
CC Jarrold - ACS Physical Chemistry Au, 2022 - ACS Publications
Bimolecular reaction and collision complexes that drive atmospheric chemistry and
contribute to the absorption of solar radiation are fleeting and therefore inherently …
contribute to the absorption of solar radiation are fleeting and therefore inherently …