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

Autor: Corinne Lacaze-Dufaure, Yann Bulteau, Nathalie Tarrat, David Loffreda, Pierre Fau, Katia Fajerwerg, Myrtil L. Kahn, Franck Rabilloud, Christine Lepetit

Publikováno v: Inorganic Chemistry
Inorganic Chemistry, 2022, 61 (19), pp.7274-7285. ⟨10.1021/acs.inorgchem.1c03870⟩

International audience; 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 organomet

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::81a515da2ebc3811599611e8491936ae
https://doi.org/10.1021/acs.inorgchem.1c03870

Stability of Pt 10 Sn 3 Clusters Supported on γ‐Al 2 O 3 in Oxidizing Environment: a DFT Comparison of Alloying and Size Effects

Autor: Masoud Shahrokhi, Celine Chizallet, David Loffreda, Pascal Raybaud

Publikováno v: ChemCatChem. 14

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::c69a4950a23d9c5e583bc05b2cf19ea4
https://doi.org/10.1002/cctc.202201089

Support Effects Examined by a Comparative Theoretical Study of Au, Cu, and CuAu Nanoclusters on Rutile and Anatase Surfaces

Autor: Mathilde Iachella, Adnene Dhouib, Francesco Di Renzo, Marwa Dhifallah, Hazar Guesmi, David Loffreda

Publikováno v: Journal of Physical Chemistry C
Journal of Physical Chemistry C, 2019, 123 (8), pp.4892-4902. ⟨10.1021/acs.jpcc.8b11812⟩
Journal of Physical Chemistry C, American Chemical Society, 2019, 123 (8), pp.4892-4902. ⟨10.1021/acs.jpcc.8b11812⟩

International audience; The role of the support anatase TiO2(100) and rutile TiO2(110) on the energetics, the shape and the charge transfer of deposited CuAu nanoclusters ( 1 nm) has been examined by using density functional theory calculations in

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::789c25570f22f9c5d4ec6ccb990b580a
https://doi.org/10.1021/acs.jpcc.8b11812

Monte Carlo simulation of free radical production under keV photon irradiation of gold nanoparticle aqueous solution. Part II: Local primary chemical boost

Autor: Floriane Poignant, Hela Charfi, Chen-Hui Chan, Elise Dumont, David Loffreda, Benoit Gervais, Michaël Beuve

Publikováno v: Radiation Physics and Chemistry
Radiation Physics and Chemistry, Elsevier, 2021, 179, pp.109161. ⟨10.1016/j.radphyschem.2020.109161⟩
Radiation Physics and Chemistry, 2021, 179, pp.109161. ⟨10.1016/j.radphyschem.2020.109161⟩

International audience; Highlights• We calculated radical production around gold/water nanoparticle (GNP/WNP) in water.• Calculations were performed for single keV photon absorption.• In the micrometer range, radicals are overproduced by GNP co

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::58b91294ab55bfd9b800d784697de7fa
https://hal.archives-ouvertes.fr/hal-03029595

Importance of Defective and Nonsymmetric Structures in Silver Nanoparticles

Autor: Richard E. Palmer, Dawn M. Foster, David Loffreda, Nathalie Tarrat

Publikováno v: Journal of Physical Chemistry Letters
Journal of Physical Chemistry Letters, American Chemical Society, 2021, 12 (15), pp.3705-3711. ⟨10.1021/acs.jpclett.1c00259⟩
Journal of Physical Chemistry Letters, 2021, 12 (15), pp.3705-3711. ⟨10.1021/acs.jpclett.1c00259⟩

International audience; Scanning transmission electron microscopy experiments indicate that face-centered cubic (FCC) is the predominant ordered structure for Ag309 ± 7 nanoclusters, synthesized in vacuum. Historically, experiments do not present a

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::80ad96055f935350071a51173d351fb5
https://hal.archives-ouvertes.fr/hal-03414147/document