Are zinc oxide nanoparticles safe? A structural study on human serum albumin using and methods.

With due attention to adsorption of proteins on the nanoparticles surface and the formation of nanoparticle-protein corona, investigation of nanoparticles toxicity on the structure of proteins is important. Therefore, this work was done to evaluate toxicity of Zinc oxide nanoparticles (ZnO NPs) on the structure of human serum albumin (HSA) through and studies. First, ZnO NPs were synthesized using hydrothermal method and their size and morphology were determined by SEM and TEM methods and then to study its toxicity on the HSA structure were used UV-Vis and fluorescence spectroscopy.

Serine adsorption through different functionalities on the BN and Pt-BN nanocages.

The present work reports the adsorption of serine in the neutral and zwitterionic forms on the pure and Pt-decorated BN fullerenes by means of density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations. The binding energy of serine over the fullerene has been studied through its hydroxyl (-OH), carboxyl (-COOH), and amine (-NH) functional groups. Based on our analysis, the binding energy of serine in zwitterionic form (F: -1.

Small cobalt clusters encapsulated inside Si₃₀C₃₀ nanocages: electronic and magnetic properties.

We investigated the structural, electronic, and magnetic properties of small Co(n) clusters (n = 2-6) when they were endohedrally doped into Si₃₀C₃₀ nanocages using ab initio calculations based on density functional theory. Two different spin-polarized functionals based on the generalized gradient and local density approximations were used to characterize Co(n)@Si₃₀C₃₀. It was found that the Co(n) clusters encapsulated inside Si₃₀C₃₀ nanocages can form stable structures due to their significant binding energies.

Oxygen doped SiC nanocrystals: first principles study of the optical properties.

We have studied a typical spherical SiC nanocrystal with a diameter of 1.2 nm (Si43C44H76) using linear combination of atomic orbitals in combination with pesudopotential density functional calculation. The role of fluorine and oxygen impurities was investigated on the electronic and optical properties of the Si43C44H76 nanocrystal.

Optical properties of GaAs nanocrystals: influence of an electric field.

A study of the electronic and optical properties of the hydrogen-terminated GaAs nanocrystals Ga₆₈As₆₈H₉₆ and Ga₉₂As₈₀H₁₀₈ is presented. In this study, their dielectric functions, refractive indices, and absorption coefficients were calculated using density functional theory (DFT). The influence of a uniform external electric field on the optical properties of the nanocrystals was also explored.