Coordination of Ethylamine on Small Silver Clusters: Structural and Topological (ELF, QTAIM) Analyses - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Inorganic Chemistry Année : 2022

Coordination of Ethylamine on Small Silver Clusters: Structural and Topological (ELF, QTAIM) Analyses

Résumé

Amine ligands are expected to drive the organization of metallic centers as well as the chemical reactivity of silver clusters early growing during the very first steps of the synthesis of silver nanoparticles via an organometallic route. Density functional theory (DFT) computational studies have been performed to characterize the structure, the atomic charge distribution, and the planar two-dimensional (2D)/three-dimensional (3D) relative stability of small-size silver clusters (Agn, 2 ≤ n ≤ 7), with or without an ethylamine (EA) ligand coordinated to the Ag clusters. The transition from 2D to 3D structures is shifted from n = 7 to 6 in the presence of one EA coordinating ligand, and it is explained from the analysis of the Ag–N and Ag–Ag bond energies. For fully EA saturated silver clusters (Agn–EAn), the effect on the 2D/3D transition is even more pronounced with a shift between n = 4 and 5. Subsequent electron localization function (ELF) and quantum theory of atoms in molecules (QTAIM) topological analyses allow for the fine characterization of the dative Ag–N and metallic Ag–Ag bonds, both in nature and in strength. Electron transfer from ethylamine to the coordinated silver atoms induces an increase of the polarization of the metallic core.
Fichier principal
Vignette du fichier
Manuscript_LacazeDufaure_revised.pdf (1.07 Mo) Télécharger le fichier
Origine : Fichiers produits par l'(les) auteur(s)

Dates et versions

hal-03656554 , version 1 (28-10-2022)

Identifiants

Citer

Corinne Lacaze-Dufaure, Yann Bulteau, Nathalie Tarrat, David Loffreda, Pierre Fau, et al.. Coordination of Ethylamine on Small Silver Clusters: Structural and Topological (ELF, QTAIM) Analyses. Inorganic Chemistry, 2022, 61 (19), pp.7274-7285. ⟨10.1021/acs.inorgchem.1c03870⟩. ⟨hal-03656554⟩
104 Consultations
75 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More