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The freezing behavior of gold nanoclusters was studied by employing molecular dynamics simulations based on a semi-empirical embedded-atom method. Investigations of the gold nanoclusters revealed that, just after freezing, ordered…
We show that element diffusion can produce large fluctuations in the initial helium abundance of the star-forming clouds. Diffusion time-scale, which in stars is much larger than the Hubble time, can fall below 10^8 years in the neutral gas…
We report the results of \textit{ab initio} simulations of the electronic properties of a chain of C$_{60}$ molecules encapsulated in a boron nitride nanotube - so called BN-nanopeapod. It is demonstrated that this structure can be…
This work explores the enhancement of ionization clusters around a gold nanoparticle (NP), indicative of the induction of DNA lesions, a potential trigger for cell-death. Monte Carlo track structure simulations were performed to determine…
We investigated the complete thermodynamic cycle of aluminium nanoparticles through classical molecular dynamics simulations, spanning a wide size range from 200 atoms to 11000 atoms. The aluminium-aluminium interactions are modelled using…
Metal atoms and small clusters introduced into superfluid helium (He II) concentrate there in quantized vortices to form (by further coagulation) the thin nanowires. The nanowires' thickness and structure are well predicted by a…
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…
We report the formation of stable nanoparticle-polymer clusters obtained by electrostatic complexation. The nanoparticles placed under scrutiny are nanoceria (CeO2) coated by short poly(acrylic acid) moieties, whereas the polymers are…
While photodissociation of molecular systems has been extensively studied, the photoinduced formation of chemical bonds remains largely unexplored. Especially for larger aggregates, the electronic and nuclear dynamics involved in the…
Atoms and molecules attached to rare gas clusters are ionized by an interatomic autoionization process traditionally termed 'Penning ionization' when the host cluster is resonantly excited. Here we analyze this process in the light of the…
Within the diffusion Monte Carlo approach, we have determined the structure of isotopically pure and mixed helium droplets doped with one magnesium atom. For pure 4He clusters, our results confirm those of M. Mella et al. [J. Chem. Phys.…
Absolute dissociation cross sections are reported for Hn+ clusters of varied mass (n = 3, 5, ..., 35) following collisions with He atoms at 60 keV / amu. Initial results have been published in a previous brief report for a smaller range of…
An evaluation of slow neutrons deceleration through their interaction with nanoclusters in liquid helium is performed. It is shown that process is strongly suppresed if the clusters are bound by the van der Waals interaction.
The samples of hcp solid helium (1% $^3$He in $^4$He) are studied by NMR technique. The samples are grown by the blocking capillary method at different growth rates (about 8, 2, and 0.08 mK/s). The NMR technique is used for phase…
The crystallization of complex, concentrated alloys can result in atomic-level short-range order, composition gradients, and phase separation. These features govern the properties of the resulting alloy. While nucleation and growth in…
We present a detailed study of the magnetic properties of sol-gel prepared nickel oxide nanoparticles of different sizes. We report various measurements such as frequency, field and temperature dependence of ac susceptibility, temperature…
Monomers and small clusters of such molecules can reversibly trap conduction band electrons in dilute alkane solutions. The dynamics and energetics of this trapping have been studied using pulse radiolysis - transient absorption…
The structural, electronic and magnetic properties of small ${\rm Fe}_m {\rm Rh}_n$ clusters having $N = m+n \leq 8$ atoms are studied in the framework of a generalized-gradient approximation to density-functional theory. For $N = m+n \leq…
Free electron lasers (FELs) offer the unprecedented capability to study reaction dynamics and image the structure of complex systems. When multiple photons are absorbed in complex systems, a plasma-like state is formed where many atoms are…
A unique property of size-resolved metal nanocluster particles is their "superatom"-like electronic shell structure. The shell levels are highly degenerate, and it has been predicted that this can enable exceptionally strong…