Crystallization Of Nanoclusters Research Articles

On the problem of the formation of structural modifications in Ni nanoclusters

The processes of melting and crystallization of Ni nanoclusters with a diameter to 3.6 nm have been studied by the molecular-dynamics method based on tight-binding potentials. The effect of the particle size on the stability of the structural modifications obtained has been investigated. The dependence of the process of the cluster-structure formation on the conditions of cooling from the liquid state has been noted. Upon slow crystallization, an fcc structure was mainly formed, whereas upon rapid cooling an icosahedral phase was formed in the majority of cases. Thus, the simulation performed indicates the possibility of some control of the structure formation of Ni clusters upon crystallization.

Topological characterization of crystallization of gold nanoclusters

In this study we use a new topological structure measure to analyze the local environment of 923 atom gold clusters quenched from the melt, at various quench rates, by molecular dynamics. The crystallization and geometrical rearrangements of the core atoms upon freezing can be clearly observed using our structure measure which is based on planar graphs. Our results support the hypothesis that crystallization is initiated from the surface and proceeds into the cluster core.

Vibrational spectroscopy study of Ar+-ion irradiated Si-rich oxide films grown by plasma-enhanced chemical vapor deposition

SiO x thin films with different stoichiometry degree were obtained by plasma-enhanced chemical vapor deposition on crystalline silicon substrates from SiH4 and N2O gas mixtures. Two twin sets of samples were irradiated by 380 keV Ar+ ions at a fluence of 5×1016ions∕cm2 at room temperature and at 500 °C, respectively, and then annealed in vacuum at different temperatures, between 500 and 1100 °C. A set of unirradiated samples has been annealed in the same conditions in order to discriminate the contribution of ion irradiation and of thermal treatments to the changes of the film microstructure. The structural modification of the oxide network and the growth of Si nanoclusters have been studied by vibrational spectroscopy techniques. Fourier transform infrared absorption spectra evidenced that ion irradiation induces a hydrogen loss of about 50%, and that postirradiation thermal treatments lead to the recovery of the irradiation defects and to the out diffusion of the residual hydrogen. After heating at 800 °C, irradiated and unirradiated samples exhibit substantially the same structure from the point of view of infrared-absorption spectra. In the meanwhile, the Si–O–Si stretching peak blue shifts, but never reaches the wavenumber value of pure silica owing to the presence of nitrogen into the network. Raman spectra of as-irradiated films reveal the presence of an amorphous silicon phase within the damaged layer of the oxide matrix. Raman spectra of irradiated samples undergoing thermal treatments at high temperature indicate a rearrangement of the film microstructure with the progressive clustering of the amorphous silicon phase. However, no clear spectroscopic evidence is gained about the crystallization of silicon nanoclusters, even after annealing at the highest temperature. In fact, the Raman scattering from silicon nanocrystals is partially hidden by the Raman peak of the c-Si substrate.

Computer simulations of the condensation of nanoparticles from the gas phase

The crystallization of Ni nanoclusters from the gas phase is investigated with the help of molecular dynamics simulations using empirical tight-binding potentials. In these simulations, the condensation of hot liquid droplets from the gas phase is observed which later crystallize and agglomerate. It is shown that agglomeration of crystallized particles is the dominating growth mode and that the shapes of the final particles are similar to the shapes of experimentally grown Ni nanoparticles. In the second part, the evolution of the structure and the morphology of an agglomerated particle during sintering at 600 and 900K is studied. While in both cases the original disordered interface between the agglomerated particles vanishes, the shapes of the resulting particles differ considerably due to the different surface diffusion rates.

Formation of an icosahedral structure during crystallization of nickel nanoclusters

The crystallization of nickel nanoclusters is investigated using a molecular dynamics simulation with tight-binding potentials. The formation of a cluster structure depends on the cooling conditions. Slow cooling results in the formation of a face-centered cubic structure, whereas fast cooling, according to the data obtained in 40% of the simulation experiments, leads to the formation of an icosahedral structure. The molecular dynamics simulation experiments demonstrate the possibility of controlling the formation of a structure of nickel nanoclusters during crystallization.