Listar Artículos científicos por autor "Wei, Jianyu"
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Article
From 8- to 18-Cluster Electrons Superatoms: Evaluation via DFT Calculations of the Ligand-Protected W@Au12(dppm)6 Cluster Displaying Distinctive Electronic and Optical Properties (2023)
Wei, Jianyu; MacLeod Carey, Desmond; Halet, Jean-François; Kahlal, Samia; Saillard, Jean-Yves; Muñoz-Castro, Alvaro (American Chemical Society, 2022)The iconic W@Au12 icosahedral bare cluster reaches the favorable closed-shell superatomic electron configuration 1S2 1P6 1D10, making it an 18-cluster electron (18-ce) superatom. Here, we pursue the evaluation of a ... -
Article
Insight into the Stability and Electronic and Optical Properties of N-Heterocyclic Carbene Analogues of Halogen/Phosphine-Protected Au13Superatomic Clusters (2022)
Wei, Jianyu; Kahlal, Samia; Halet, Jean François; Saillard, Jean Yves; Muñoz-Castro, Álvaro (American Chemical Society, 2022-02-03)Atomically precise gold nanoclusters (AuNCs) belong to a relevant area offering useful templates with tunable properties toward functional nanostructures. In this work, we explored the feasible incorporation of N-heterocyclic ... -
Article
Ligand-Induced Cuboctahedral versus Icosahedral Core Isomerism within Eight-Electron Heterocyclic-Carbene-Protected Gold Nanoclusters (2024)
Wei, Jianyu; Kahlal, Samia; Halet, Jean-Francois; Munoz-Castro, Alvaro; Saillard, Jean-Yves (American Chemical Society, 2022)The controlled structural modification of ligand-protected gold clusters is evaluated by a proper variation of the size and shape of N-heterocyclic carbene (NHC) ligands. Density functional theory calculations show that ... -
Article
On Heteronuclear Isoelectronic Alternatives to [Au13(dppe)5Cl2]3+: Electronic and Optical Properties of the 18-Electron Os@[Au12(dppe)5Cl2] Cluster from Relativistic Density Functional Theory Computations (2021)
Wei, Jianyu; Rodríguez-Kessler, P. L.; Halet, Jean François; Kahlal, Samia; Saillard, Jean Yves; Muñoz-Castro, Alvaro (American Chemical Society, 2021)The development of well-defined atomically precise heteronuclear nanoclusters passivated by protecting ligands is presently a booming area, owing to the fact that doping well-known homonuclear nanostructures allows fine-tuning ... -
Article
Toward the Formation of N-Heterocyclic-Carbene-Protected Gold Clusters of Various Nuclearities. A Comparison with Their Phosphine-Protected Analogues from Density Functional Theory Calculations (2020)
Wei, Jianyu; Halet, Jean François; Kahlal, Samia; Saillard, Jean Yves; Muñoz-Castro, Alvaro (NLM (Medline), 2020-10-19)The structure and bonding of a series of selected phosphine-protected gold clusters (Aun-P) of nuclearity varying from n = 6 to 13 were investigated by density functional theory (DFT) calculations and compared to those of ...