Browsing by Author "Kahlal, Samia"
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Article
Electron count and electronic structure of bare icosahedral Au32 and Au33 ionic nanoclusters and ligated derivatives. Stable models with intermediate superatomic shell fillings (2020)
(NLM (Medline), 2020-09-23)DFT calculations were carried out on bare Au32 and Au33 nanoclusters with various charges, in order to analyze their stability with respect to different cluster electron numbers. Results indicate that in addition to the ... -
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)
(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)
(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
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)
(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)
(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 ...