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.

Substantial Variations in the Optical Absorption and Reflectivity of Graphene When the Concentrations of Vacancies and Doping with Fluorine, Nitrogen, and Oxygen Change.

We performed ab initio numerical simulations with the density functional theory to investigate the variations in the band structure, optical absorption, and the reflectivity of vacancy-graphene doped with nitrogen, oxygen, and fluorine for different densities. We considered the density values 0.78%, 1.