Coated Gold and Silver nanoparticles : from the understanding of metal-ligand interactions at quantum scale toward atomistic modelization ; Nanoparticules protégées d'Or et d'Argent : de la compréhension des interactions métal-ligand à l'échelle quantique vers la modélisation atomistique
Sie können Bookmarks mittels Listen verwalten, loggen Sie sich dafür bitte in Ihr SLUB Benutzerkonto ein.
Medientyp:
E-Book
Titel:
Coated Gold and Silver nanoparticles : from the understanding of metal-ligand interactions at quantum scale toward atomistic modelization ; Nanoparticules protégées d'Or et d'Argent : de la compréhension des interactions métal-ligand à l'échelle quantique vers la modélisation atomistique
Erschienen:
[Erscheinungsort nicht ermittelbar]: HAL CCSD, 2019
Sprache:
Französisch
Entstehung:
Hochschulschrift:
Dissertation, HAL CCSD, 2019
Anmerkungen:
Beschreibung:
M-thiol(ate) interface composing the surface of gold or silver nanocrystals has been investigated using quantum chemistry tools (DFT,QTAIM,ELF,NBO) at two different scales: through a M20 pyramidal model cluster (borders and defects of nanoparticles) and through both (111) and (100) periodic surfaces, interacting with a methyl thiol or a radical methyl thiolate ligand. After we had set up for the first time a protocol to handle reliable quantitative topological analyses for periodic systems computed using plane waves calculations, we have shown that: MeSH is systematically physisorbed on Top" position thanks to a dative bond formed between the sulphur and metallic atoms, involving a complex charge transfer phenomena