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Synthesis of stable monodisperse AuPd, AuPt, and PdPt bimetallic clusters encapsulated within LTA-zeolites
(Academic Press Inc Elsevier Science, 2016-10)
AuPd, AuPt, and PdPt bimetallic clusters uniform in size and composition were prepared using hydrothermal assembly of LTA crystals around cationic precursors stabilized by protecting mercaptosilane ligands. The sulfur ...
Theoretical study of the interaction between Pt(0) and MPH3+ fragments in complexes of the [Pt3 (μ-CO)3(PH3)3]-MPH3+ (M = Cu+, Au+, Ag+) type
(2011)
Ab initio calculations suggest that a series of complexes of the [Pt3(μ-CO)3(PH3)3]-MPH3+ type (M = Cu, Au, Ag) are stable. We have studied these complexes at the HF, MP2, B3LYP, and PBE levels of theory. The magnitude of ...
Cooperative Chemisorption-Induced Physisorption of CO2 Molecules by Metal-Organic Chains
(American Chemical Society, 2015-11)
Effective CO2 capture and reduction can be achieved through a molecularscale understanding of interaction of CO2 molecules with chemically active sites and thecooperative effects they induce in functional materials. ...
Structure and Reactivity of the Au6Pt Clusters
(AMER CHEMICAL SOC, 2010-01-01)
Thermodynamics of the melting process in Au nano-clusters: Phenomenology, energy, entropy and quasi-chemical modeling
(Pergamon-Elsevier Science Ltd., 2017-08)
The paper presents a thermodynamic study of the melting transition in Au nano-clusters with a number of atoms (N) in the range 103 < N <106 using a Molecular Dynamics (MD) technique. This range of sizes allows an analysis ...
Role of metal contacts in the mechanical properties of molecular nanojunctions: Comparative ab initio study of Au/1,8-octanedithiol and Au/4,4-bipyridine
(American Physical Society, 2010-06)
A comparative study of the mechanical properties of Au/4, 4 ′ -bipyridine (4, 4′ BPD) and Au/1,8-octanedithiol (1,8 ODT) molecular nanojunctions is developed using different metal wires and small clusters to represent the ...
Structure, stability and bonding in the 1Au10 clusters
(Elsevier, 2012-04-19)
A stochastic exploration of the quantum conformational space for the 1Au10 system using a modified Metropolis acceptance test afforded 15 stable configurations in the MP2/SDDALL potential energy surface -- The global minimum ...
Structure, stability and bonding in the 1Au 10 clusters
(ELSEVIER SCIENCE BV, 2012-06-29)
A stochastic exploration of the quantum conformational space for the 1Au 10 system using a modified Metropolis acceptance test afforded 15 stable configurations in the MP2/SDDALL potential energy surface. The global minimum ...