A Density Functional Theory (DFT) Perspective on Optical Absorption of Modified Graphene Interacting with the Main Amino Acids of Spider Silk.

We investigated the possible adsorption of each of the main building blocks of spider silk: alanine, glycine, leucine, and proline. This knowledge could help develop new biocompatible materials and favors the creation of new biosensors. We used ab initio density functional theory methods to study the variations in the optical absorption, reflectivity, and band structure of a modified graphene surface interacting with these four molecules.

Effect of Pt Decoration on the Optical Properties of Pristine and Defective MoS: An Ab-Initio Study.

Using structural relaxation calculations and first-principles molecular dynamics (FPMD), we performed numerical simulations to explore the interaction of a 2D MoS surface and a platinum atom, calculating the optical properties of the resulting material. We explored three initial positions for the interaction of the Pt atom and the pristine MoS surface, plus another position between Pt and the MoS surface with a sulfur vacancy V. The surface absorbed the Pt atom in all cases considered, with absorption energies ranging from -2.

Elastic Instability of Cubic Blue Phase Nano Crystals in Curved Shells.

Many crystallization processes, including biomineralization and ice-freezing, occur in small and curved volumes, where surface curvature can strain the crystal, leading to unusual configurations and defect formation. The role of curvature on crystallization, however, remains poorly understood. Here, we study the crystallization of blue phase (BP) liquid crystals under curved confinement, which provides insights into the mechanism by which BPs reconfigure their three-dimensional lattice structure to adapt to curvature.

Ab Initio Study of the Interaction of a Graphene Surface Decorated with a Metal-Doped C with Carbon Monoxide, Carbon Dioxide, Methane, and Ozone.

Using DFT simulations, we studied the interaction of a semifullerene C and a defected graphene layer. We obtained the C chemisorbs on the surface. We also found the adsorbed C chemisorbs, Li, Ti, or Pt, on its concave part.

Carbon Nanostructures Doped with Transition Metals for Pollutant Gas Adsorption Systems.

The adsorption of molecules usually increases capacity and/or strength with the doping of surfaces with transition metals; furthermore, carbon nanostructures, i.e., graphene, carbon nanotubes, fullerenes, graphdiyne, etc.