15 research outputs found
Stable and Metastable Structures of Cobalt on Cu(001): An ab initio Study
We report results of density-functional theory calculations on the
structural, magnetic, and electronic properties of (1x1)-structures of Co on
Cu(001) for coverages up to two monolayers. In particular we discuss the
tendency towards phase separation in Co islands and the possibility of
segregation of Cu on top of the Co-film. A sandwich structure consisting of a
bilayer Co-film covered by 1ML of Cu is found to be the lowest-energy
configuration. We also discuss a bilayer c(2x2)-alloy which may form due to
kinetic reasons, or be stabilized at strained surface regions. Furthermore, we
study the influence of magnetism on the various structures and, e.g., find that
Co adlayers induce a weak spin-density wave in the copper substrate.Comment: 11 pages including 4 figures. Related publications can be found at
http://www.fhi-berlin.mpg.de/th/paper.htm
Nanocrystal and surface alloy properties of bimetallic Gold-Platinum nanoparticles
We report on the correlation between the nanocrystal and surface alloy properties with the bimetallic composition of gold-platinum(AuPt) nanoparticles. The fundamental understanding of whether the AuPt nanocrystal core is alloyed or phase-segregated and how the surface binding properties are correlated with the nanoscale bimetallic properties is important not only for the exploitation of catalytic activity of the nanoscale bimetallic catalysts, but also to the general exploration of the surface or interfacial reactivities of bimetallic or multimetallic nanoparticles. The AuPt nanoparticles are shown to exhibit not only single-phase alloy character in the nanocrystal, but also bimetallic alloy property on the surface. The nanocrystal and surface alloy properties are directly correlated with the bimetallic composition. The FTIR probing of CO adsorption on the bimetallic nanoparticles supported on silica reveals that the surface binding sites are dependent on the bimetallic composition. The analysis of this dependence further led to the conclusion that the relative Au-atop and Pt-atop sites for the linear CO adsorption on the nanoparticle surface are not only correlated with the bimetallic composition, but also with the electronic effect as a result of the d-band shift of Pt in the bimetallic nanocrystals, which is the first demonstration of the nanoscale core-surface property correlation for the bimetallic nanoparticles over a wide range of bimetallic composition
The glacially induced Middle Ordovician rise of the Plectambonitoidea (Brachiopoda) and the phylogenetic placement of the Baltic genus Ukoa
Exploring the mobility of Cu in bimetallic nanocrystals to promote atomic-scale transformations under a reactive gas environment
Breaking with the Principles of Coreduction to Form Stoichiometric Intermetallic PdCu Nanoparticles
Factors Controlling the Reactivity of Catalytically Active Monolayers on Metal Substrates
The focus of this work is on the Pt/MS structures (MS = Au, Ir, Ru, or Pt substrate), as promising electrocatalysts and a prototype for more general systems: (active element monolayer)/(metal substrate) (AE/MS). We evaluate from first principles the effects of AE monolayer strain and the interlayer AE-MS electronic state hybridization on surface reactivity and reveal rationale for the interlayer hybridization to dominate over the strain effect in determining the AE/MS surface reactivity. We find, however, that, if AE is weakly bound to MS, the surface electronic structure does not suffice to characterize the surface reactivity, because of involvement of other factors related to lattice response to adsorption of a reaction intermediate. Guided by our findings, we trace surface reactivity to a newly introduced hybridization parameter that reflects important features of the electronic structure of the AE/MS surface, which are not taken into account in the original d-band center model. © 2013 American Chemical Society