Purpose: Different compositions of copper oxide (CuO)-doped calcium silicate clusters were used to treat the cancer cells. Methods: The influence of CuO content on the morphology, drug delivering ability, physicochemical properties and cytotoxicity was investigated. Results: The microcrystalline structure revealed the decrement of the size from (20-36 nm) to (5-7 nm) depending on the copper content percentages. Drug delivering ability of doxycycline hyclate (Dox) was down regulated from 58% to 28%in the presence of the CuO. The inclusion of CuO and Dox didn’ t show any remarkable changes on the physicochemical properties of the CuO-doped calcium silicate nanoparticles. Conclusion: The CuO-doped calcium silicate sample (5 weight %) exhibited great cytotoxicity against the tested cell lines compared to the CuO-free sample. CuO-doped materials displayed significant anticancer effect; this sheds light on its implication in the treatment of cancer.

Phase changes of Lennard-Jones clusters containing 4N3 (N=1-20) identical atoms in terms of solid and liquid phase-like forms have been studied by performing molecular dynamics (MD) simulation at sharply-bounded range of temperatures between freezing temperature (Tf) and melting temperature (Tm) and at constant pressure. The small differences between the free energies of clusters in different phase-like forms and also the non-rigidity of the cluster (0 £ g £ 1) as an order-parameter, which characterizes the phase transition, have been calculated. Plots of the free energy of phase change versus the non-rigidity indicate that the free energy is a continuous function of the non-rigidity and also different crystalline-like cores with different free energies correspond to the same non-rigidity factor at any given temperature.

This article provides some evidence on higher catalytic activity of bimetallic transition metal clusters, with a difference in electronegativity, compared to the monoatomic clusters. In this respect, adsorption of ethylene on bimetallic clusters of vanadium-nickel VnNim (2 ≤ n + m ≤ 6) is investigated. Our results show that hardness has a quite good linear correlation with the non-Lewis MO of VnNi (n = 1-5) cluster (R2 = 0. 99). This finding is of particular importance, because, for the first time in literature, it presents an orbital description for hardness. The optimized structure of pure and nickel-doped vanadium clusters and pure and vanadium-doped nickel clusters are studied for up to six atoms. The maximum interaction belongs to nickel substituted alloy, VnNi (n = 1-5). This finding corresponds to the lowest energy gap between HOMO of bimetallic clusters and LUMO of ethylene, according to Fukui equation of reactivity. A successful demonstration has been performed by extrapolation of theoretical results to predict the best mixing of two metals revealing that V8Ni is the best cluster if it is sable experimentally. We have also demonstrated that the larger bimetallic cluster has more conductivity and reactivity which is the demonstration of nano character.