相关论文: Metallic nanoparticles meet Metadynamics
Hybrid nanocomposites can offer a wide range of opportunities to control the light-matter interac- tion and electromagnetic energy flow at the nanoscale, leading to exotic optoelectronic devices. We study theoretically the dipole-dipole…
When two or more metallic nanoparticles are in close proximity, their plasmonic modes may interact through the near field, leading to additional resonances of the coupled system or to shifts of their resonant frequencies. This process is…
The formation process of core-shell bimetallic nanoparticles synthesized by sputtering onto a substrate is observed in real time using an originally developed acoustic technique. The technique enables us to evaluate the structural change of…
The electrostatic interaction between metal spheres is an influential component in the assembly of many nanoscale materials in chemistry. Here we derive a method to calculate the energy and polarizations of metal spheres in arbitrary…
We present a plane-wave ultrasoft pseudopotential implementation of first-principle molecular dynamics, which is well suited to model large molecular systems containing transition metal centers. We describe an efficient strategy for…
We present a method to sample reactive pathways via biased molecular dynamics simulations in trajectory space. We show that the use of enhanced sampling techniques enables unconstrained exploration of multiple reaction routes. Time…
Molecular Nanomagnets have attracted the attention of the scientific community since the rich physics behind their magnetic behaviour make them ideal test-beds for fundamental concepts in quantum mechanics. Sophisticated experiments and…
Our theoretical examination of second and third harmonic generation from metal-based nanostructures predicts that nonlocal and quantum tunneling phenomena can significantly exceed expectations based solely on local, classical…
Hybrid nanophotonics based on metal-dielectric nanostructures unifies the advantages of plasmonics and all-dielectric nanophotonics providing strong localization of light, magnetic optical response and specifically designed scattering…
We demonstrate a remarkable equivalence in structure measured by total X-ray scattering methods between very small metallic nanoparticles and bulk metallic glasses (BMGs), thus connecting two disparate fields, shedding new light on both.…
A recently developed method of nanoclusters growth in a pulsed plasma is studied by means of molecular dynamics. A model that allows one to consider high-energy charged particles in classical molecular dynamics is suggested, and applied for…
Controlling polymorphism in molecular crystals is crucial in the pharmaceutical, dye, and pesticide industries. However, its theoretical description is extremely challenging, due to the associated long timescales ($ > 1 \, \mu s$). We…
Studies of nanoparticle-based optical matter have only considered spherical constituents. Yet nanoparticles with other shapes are expected to have different local electromagnetic field distributions and therefore interactions with neighbors…
A novel method for crystal structure prediction, based on metadynamics and evolutionary algorithms, is presented here. This technique can be used to produce efficiently both the ground state and metastable states easily reachable from a…
We report an easy and broadly applicable method for the controlled self-assembly of atomically precise Au32(nBu3P)12Cl8 nanoclusters into micro-crystals. This enables the determination of emergent optoelectronic properties resulting from…
The physical and chemical properties of metal nanoparticles differ significantly from those of free metal atoms as well as from the properties of bulk metals, and therefore, they may be viewed as a transition regime between the two physical…
After providing a concise overview on quasicrystals and their discovery more than a quarter of a century ago, I consider the unexpected interplay between nanotechnology and quasiperiodic crystals. Of particular relevance are efforts to…
Rigid bodies, made of smaller composite beads, are commonly used to simulate anisotropic particles with molecular dynamics or Monte Carlo methods. To accurately represent the particle shape and to obtain smooth and realistic effective pair…
Molecular dynamics simulation is employed to understand the thermodynamic behavior of cuboctahedron (cub) and icosahedron (ico) nanoparticles with 2-20 number of shells (55-28741 atoms). The embedded atom method was used to describe the…
The structural evolution and dynamics of silver nanodrops Ag${}_{2896}$ (4.4 nm in diameter) during rapid cooling conditions has been studied by means of molecular dynamics simulations and electronic density of state calculations. The…