Related papers: Surface segregation in nanoparticles from first pr…
In this work, we combine electron microscopy measurements of the surface compositions in Cu-Au nanoparticles and atomistic simulations to investigate the effect of gold segregation. While this mechanism has been extensively investigated…
First, second and third nearest neighbor pair mixing potentials for equiatomic FePt alloys were calculated from first principles by the Connolly-Williams method within the canonical cluster expansion formalism. Using the mixing potentials…
Atoms at liquid metal surfaces are known to form layers parallel to the surface. We analyze the two-dimensional arrangement of atoms within such layers at the surface of liquid sodium, using ab initio molecular dynamics (MD) simulations…
The behavior of particles driven through a narrow constriction is investigated in experiment and simulation. The system of particles adapts to the confining potentials and the interaction energies by a self-consistent arrangement of the…
Functional properties of nanomaterials strongly depend on their surface atomic structure, but they often become largely different from their bulk structure, exhibiting surface reconstructions and relaxations. However, most of the surface…
High-entropy alloys are widely modeled as homogeneously mixed surfaces, yet the validity of this assumption for catalytic prediction remains unclear. Here, we reproduce high-throughput experimental measurements using thermodynamic…
We study the dynamics of a suspension of magnetic nanoparticles. Their relaxation times are strongly size-dependent. The dominant mode of relaxation is also governed by the size of the particles. As a result the dynamics is greatly altered…
An embedded-domain phase-field formalism is used for studying phase transformation pathways in bimetallic nanoparticles (BNPs). Competition of bulk and surface-directed spinodal decomposition processes and their interplay with capillarity…
The behavior of colloidal particles with a hard core and a soft shell has attracted the attention for researchers in the physical-chemistry interface not only due the large number of applications, but due the unique properties of these…
The optically induced oscillatory response of a spherical two-component, shell-core structured, nanoparticle by nodeless elastic vibrations of soft peripheral shell against hard and dynamically immobile inner core is considered. The…
We study the angular scattering properties of individual core-shell nanoparticles that support simultaneously both electric and optically-induced magnetic resonances of different orders. In contrast to the approach to suppress the backward…
MOF/polymer composites have been widely investigated in the past decade for gas separation applications. However, the impact of MOF nanoparticle morphology and size in gas separation have not yet been systematically studied by computer…
We have investigated crystalline magnetic anisotropy in the electric field (EF) for the Fe-Pt surface which have a large perpendicular anisotropy, by means of the first-principles approach. The anisotropy is reduced linearly with respect to…
The preferred location of boron and phosphorus in oxidized free-standing Si nanoparticles was investigated using a first-principles density functional approach. The calculated formation energies indicate that P should segregate to the…
Magnetite ($Fe_3O_4$) nanoparticles are crucial for biomedical applications, including magnetic hyperthermia, targeted drug delivery, and MRI contrast enhancement, due to their biocompatibility and unique physicochemical properties. Here,…
Magnetic nanoparticles such as FePt in the L10-phase are the bedrock of our current data storage technology. As the grains become smaller to keep up with technological demands, the superparamagnetic limit calls for materials with higher…
We have found an unusual effect of increasing the coercive force in the Stoner-Wohlfarth model applied to magnetic nanoparticles of a special morphology. The particles consist of a ferromagnetic single-domain core surrounding by a…
Nanoparticle surface structural dynamics is believed to play a significant role in regulating functionalities such as diffusion, reactivity, and catalysis but the atomic-level processes are not well understood. Atomic resolution…
The close packing density of log-normal and bimodal distributed, surface-adsorbed particles or discs in 2D is studied by numerical simulation. For small spread in particle size, the system orders in a polycrystalline structure of hexagonal…
Cell division is an essential biological process, and regulation of cell division is of relevance for many important fields of biology and medicine. Introducing exogenous substances, such as nanoparticles, into the nucleus, has been…