References of "Remacle, Françoise"
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See detailModeling of ligand induced changes in the magneto-structural properties of Pd13 cluster
Fresch, Barbara ULg; Remacle, Françoise ULg

Poster (2012)

Palladium nanostructures are widely used as catalyst of many organic reactions1 and present intriguing and controversial magnetic properties. Since the direct experimental determination of ground state ... [more ▼]

Palladium nanostructures are widely used as catalyst of many organic reactions1 and present intriguing and controversial magnetic properties. Since the direct experimental determination of ground state structure for small transition metal clusters is difficult, theory and first-principles calculations, such as density functional theory (DFT), have been used extensively to reveal the interplay between geometric and electronic structure. We present a theoretical study at the DFT/B3LYP level on three selected geometric arrangements for the Pd13 cluster with particular emphasis on the effects of thiolate and phosphine based ligands on their magneto-structural properties. The results point out that the interactions with ligands can change the relative stability of different structures of the metallic core, leading to the stabilization of the more compact icosahedral shape with respect to other bi-layer structures which are more stable in the free standing cluster. Beyond this structural evolution, the interactions with the ligand shell strongly modify also the electronic and magnetic properties of the metal core. In particular, both thiolate and phosphine ligands quench the high spin state that characterized the magnetic ground state of the bare Pd13 cluster, but while the interaction with phosphine quench the magnetic moment completely, the thiol-capped particles retain a permanent magnetic moment even when they are saturated by the ligand molecules. Our study suggests that different ligands can be effectively used to tune electronic and magnetic properties of Pd nanoparticles in view of the design and experimental realization of logic nano devices and intelligent sensors. [less ▲]

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See detailMagnetostructural effects in ligand stabilized Pd13 clusters: a density functional theory study
Fresch, Barbara ULg; Boyen, H.-G.; Remacle, Françoise ULg

in Nanoscale (2012), 4(14), 4138-4147

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See detailInterplay of structural and electronic stabilizing factors in neutral and cationic phosphine protected Au13 clusters
Fresch, Barbara ULg; Hanozin, Emeline ULg; Dufour, Fabien ULg et al

in European Physical Journal D -- Atoms, Molecules, Clusters & Optical Physics (2012), 66(12),

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See detail20-Nanogold Au20(Td) and Low-Energy Hollow Cages: Void Reactivity
Kryachko, Eugène ULg; Remacle, Françoise ULg; Hoggan, P. E. et al

in Advances in the Theory of Quantum Systems in Chemistry and Physics (2012)

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See detailMaximal entropy multivariate analysis
Remacle, Françoise ULg; Arumugam, Rameshkumar; Levine, R. D.

in Molecular Physics (2012), 110

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See detailAngular-resolved Photoelectron Spectroscopy of Superatom Orbitals of Fullerenes
Johansson, J. Olof; Henderson, Gordon G.; Remacle, Françoise ULg et al

in Physical Review Letters (2012), 108(17), 173401

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See detailpH-Programmable DNA Logic Arrays Powered by Modular DNAzyme Libraries
Elbaz, J.; Wang, F.; Remacle, Françoise ULg et al

in Nano Letters (2012)

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See detailStructural and morphological Control of TiO2 nanoparticles by selective adsorption of organic molecules
Dufour, Fabien ULg; Durupthy, Olivier; Cassaignon, Sophie et al

Poster (2011, September)

Semiconducting nanocrystals with tailored shapes have been widely investigated in the past decades because of their many shape-dependant properties. Anatase, a metastable phase of the titanium dioxyde ... [more ▼]

Semiconducting nanocrystals with tailored shapes have been widely investigated in the past decades because of their many shape-dependant properties. Anatase, a metastable phase of the titanium dioxyde (TiO2), is one of the most interesting material in many applications, such as photocatalysis, photovoltaics, photo/electrochromics or sensors. [1] In addition to an influence of the nanoparticles size, recent works on the anatase phase demonstrated the effect of the expressed surfaces nature on the nanoparticles photoreactivity. [2] Sol-gel method has been used to obtain a wide range of anatase nanoparticles sizes and morphologies by the control of concentrations, ions in solution, solution acidity and aging parameters. [3] In order to avoid the brookite phase often obtained with the anatase phase, microwave heating was efficiently used. Furthermore, conventional heating method has been compared with hydrothermal and microwave activated synthesis. The precise morphological control has been achieved by selective adsorption of organic molecules during synthesis: different shapes of anatase nanoparticles have been synthesized. [4,5]. The influences of synthesis parameters and the organic molecules nature on the nanoparticles structure and morphology have been analysed with various techniques, such as XRD and HRTEM. [less ▲]

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See detailStereocontrol of attosecond time-scale electron dynamics in ABCU using ultrafast laser pulses: a computational study
Mignolet, Benoît ULg; Gijsbertsen, A.; Vrakking, M. J. J. et al

in Physical Chemistry Chemical Physics [=PCCP] (2011), 13(18), 8331-8344

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See detailConvergence of Logic of Cellular Regulation in Different Premalignant Cells by an Information Theoretic Approach
Kravchenko-Balasha, N.; Remacle, Françoise ULg; Gross, A. et al

in BMC Systems Biology (2011), 5

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See detailBalanced ternary addition using a gated silicon nanowire
Mol, J. A.; Van der Heijden, J.; Verduijn, J. et al

in Applied Physics Letters (2011), 99(26), 263109

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See detailIntegrated logic circuits using single-atom transistors
Mol, J.; Verduijn, J.; Levine, R. D. et al

in Proceedings of the National Academy of Sciences of the United States of America (2011), 108(34), 13969-13972

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See detailOn the strong and selective isotope effect in the UV excitation of N2 with implications toward the nebula and Martian atmosphere
Muskatel, B. H.; Remacle, Françoise ULg; Thiemens, Mark et al

in Proceedings of the National Academy of Sciences of the United States of America (2011), 108(15), 6020-6025

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See detailLogic operations in a doped solid driven by stimulated Raman adiabatic passage
Beil, F.; Halfmann, T.; Remacle, Françoise ULg et al

in Physical Review A (2011), 83

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See detailAttosecond pumping of nonstationary electronic states of LiH: Charge shake-up and electron density distortion
Remacle, Françoise ULg; Levine, R. D.

in Physical Review A : General Physics (2011), 83(1), 013411

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