Investigations of adsorption behavior and anti-inflammatory activity of glycine functionalized AlN and AlON fullerene-like cages.

The adsorption behavior of the amino acid, glycine (Gly), via the carboxyl, hydroxyl, and amino groups onto the surfaces of AlN and AlN fullerene-like cages were computationally evaluated by the combination of density functional theory (DFT) and molecular docking studies. It was found that Gly can chemically bond with the AlN and AlN fullerene-like cages as its amino group being more favorable to interact with the aluminum atoms of the adsorbents compared to carboxyl and hydroxyl groups. Oxygen and carbon doping were reported to reduce steric hindrance for Glycine interaction at Al site of AlON/Gly and AlCN/Gly complexes.

Theoretical study of nitrogen, boron, and co-doped (B, N) armchair graphene nanoribbons.

The electronic properties of the graphene nanoribbons (GNR) with armchair chirality were studied using the density functional theory (DFT) combined with non-equilibrium green's function method (NEGF) formalism. The role of donor and acceptor dopants of nitrogen and boron was studied separately and also in the situation of co-doping. The charge density, electronic density of states (DOS), and transmission coefficient at different bias voltages are presented for comparison between pure and doped states.

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.

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.