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Estudo teórico: da adsorção de etanol em clusters de Cun e Aun (n = 10-20)
(Universidade Federal de São CarlosUFSCarPrograma de Pós-Graduação em Química - PPGQCâmpus São Carlos, 2021-08-24)
In this work, we study aggregates, which we will call clusters of copper and gold with and without the adsorbed ethanol molecule. First, we investigated the most favorable positions for ethanol adsorption to occur in ...
Spin-orbit effect into isomerization barrier of small gold clusters. O-h <-> d-2h fluxionality of the au-6(2+) cluster investigated by relativistic methods
(2017)
The O-h-[Au-6](2+) cluster exhibits an open-shell 1s(2)1p(2) which trend to a more stable D-2h isomer in 31.5 kcal/mol, as observed in the experimental [Au-6{PC6H4Me-o) pH(2)}(6)] cluster. By taking into account the ...
Rearrangement collisions between gold clusters
(SPRINGER VERLAG, 2004)
Rearrangement collisions between gold clusters
(SPRINGER VERLAG, 2004)
Ammonia borane dehydrogenation tendencies using Pt4, Au4, and Pt2Au2 clusters as catalysts
(Elsevier B.V., 2019)
Small metallic clusters -mediated gas phase catalysis studies give lights to understand simple and complex catalytic processes, and help in the discovery and explanation of non-traditional “molecular-scale” catalytic ...
Formation of nitric oxide dimers on MgO-supported gold particles
(Elsevier Science, 2012-12)
We present density functional theory (DFT) calculations on the formation of nitric oxide dimers (N 2O 2) on Au atoms, dimers and trimers adsorbed on regular O 2 - sites and neutral oxygen vacancies (F s sites) of the ...
Structural properties of buried conducting layers formed by very low energy ion implantation of gold into polymer
(AMER INST PHYSICS, 2009)
We have investigated the fundamental structural properties of conducting thin films formed by implanting gold ions into polymethylmethacrylate (PMMA) polymer at 49 eV using a repetitively pulsed cathodic arc plasma gun. ...