Core-shell morphologies of FePt and CoPt nanoparticles: An ab initio comparison
نویسنده
چکیده
Large-scale first principles calculations for near-stoichiometric FePt and CoPt clusters with up to 923 atoms are presented including unconstrained structural relaxations. The energetic order and magnetic properties of 561 atom FePt and CoPt nanoparticles are evaluated with emphasis on segregated morphologies with Pt covered surfaces. The results imply that for CoPt particles segregation of Pt to the surface and the formation of a Pt depleted subsurface layer is dominant also for nanometer-sized single crystalline particles and may help to stabilize particles with partial L10 order, while for FePt multiple twinning is the most important mechanism at small particle sizes. The mixed (100) surfaces of the fully L10 ordered FePt and CoPt isomers exhibit a characteristic reconstruction.
منابع مشابه
Ethanol electrooxidation on the Co@Pt core-shell nanoparticles modified carbon-ceramic electrode in acidic and alkaline media
In this study, the electrocatalytic activity of the Co@Pt core-shell nanoparticles toward the ethanol oxidation reaction has been investigated by cyclic voltammetry and chronoamperometry in acidic and alkaline media in details. The physicochemical data obtained in alkaline solution are compared to those in acidic solution. The obtained results demonstrate that while in the both media Co@Pt core...
متن کاملSpin-modified catalysis
First-principle calculations are used to explore the use of magnetic degrees of freedom in catalysis. We use the Vienna Ab-Initio Simulation Package to investigate both L1 0-ordered FePt and CoPt bulk materials and perform supercell calculations for FePt nanoclusters containing 43 atoms. As the catalytic activity of transition-metal elements and alloys involves individual d levels, magnetic all...
متن کاملSilica encapsulation and magnetic properties of FePt nanoparticles.
Core-shell nanoparticles have emerged as an important class of functional nanostructures with potential applications in many diverse fields, especially in health sciences. We have used a modified aqueous sol-gel route for the synthesis of size-selective FePt@SiO2 core-shell nanoparticles. In this approach, oleic acid and olyel amine stabilized FePt nanoparticles are first encapsulated through a...
متن کاملReduction of Sintering during Annealing of FePt Nanoparticles Coated with Iron Oxide
FePt/iron oxide core/shell nanoparticles are synthesized by a two step polyol process with 1,2hexadecanediol as the reducing reagent. Monodispersed 2.6-nm FePt nanoparticles are first obtained by reduction of iron(III) acetylacetonate and platinum(II) acetylacetonate. These preformed FePt nanoparticles are then used as seeds and an iron oxide shell is formed in the second synthesis step. The ro...
متن کاملSize-tunable drug-delivery capsules composed of a magnetic nanoshell
Nano-sized FePt capsules with two types of ultrathin shell were fabricated using a template method for use in a nano-scale drug delivery system. One capsule was composed of an inorganic-organic hybrid shell of a water-soluble polymer and FePt nanoparticles, and the other capsule was composed of a network of fused FePt nanoparticles. We demonstrated that FePt nanoparticles selectively accumulate...
متن کامل