Computer Modeling of the Formation Process of Core-Shell Nanoparticles Cu@Si

Abstract

The process of nanoparticle Cu@Si formation by the molecular dynamic method using MEAM-potentials was studied. Modeling the droplet behavior demonstrates that a core-shell structure with a copper core and a silicon shell can be formed if the drop is in the liquid state, until the material is finally redistributed. The parameters of thermal stability of Cu@Si composite nanoparticles of different sizes have been determined. It is concluded that as the temperature increases, the diffusion of copper atoms to the surface begins, which leads to a change in the structure and the formation of particles with a core of the Cu@Si type.

Formation of metal/semiconductor Cu–Si composite nanostructures

“…Figure 2 shows clusters with different silicon content at 1.5 ns after the start of simulation. As revealed in [23], with a low silicon content of 10 atom %, a core-shell structure is formed (Figure 2a). The simulated system seeks to minimise the surface free energy.…”

“…For the simulations, we used the molecular dynamics method, in which the matter is considered at the atomic level without explicitly taking into account the electronic subsystem, and the interaction between atoms was determined by semi-empirical potentials based on the immersed atom method (EAM potentials) [23]. It was successfully used for modelling the processes of condensation of metal nanoparticles and nanoalloys based on them.…”

“…In [22], similar particles were obtained by laser ablation of Au nanoparti- cles onto larger Co-oxide particles and agglomeration with a quasi-core-shell structure. In [23], the first results on modelling the formation of core-shell nanoclusters consisting of copper and silicon atoms in a melted state have been presented.…”

Receiving Copper Nanoparticles: Experiment and Modelling

“…The icosahedral lattice appears when the copper transited to the nano-scale state. Despite the existing publications on synthesis of copper nanoparticles [3,4], composite Cu@Si nanoparticles [5] the effect of synthesis conditions on the structure of copper nanoparticles are poorly studied. For example, the dependence of the type of structure on the size of the nanoparticles is unknown.…”