Dispersive and covalent interactions between graphene and metal surfaces from the random phase approximation.

Random phase approximation applied to solids, molecules, and graphene-metal interfaces From van der Waals to covalent bonding

DFT Studies and Topological Analyses of Electron Density on Acetophenone and Propiophenone Thiosemicarbazone Derivatives as Covalent Inhibitors of Falcipain-2, a Major Plasmodium Falciparum Cysteine Protease

Thiosemicarbazones (TSCs) possess significant antimalarial properties believed to be linked to the inhibition of major cysteine proteases, such as falcipain-2, in Plasmodium falciparum. However, the binding modes of TSCs to the active site of these enzymes are not clear. As a result of this, the nature of the bonding interactions between the active site of falcipain-2 and different derivatives ...

Polyaniline/Graphene Nanocomposite as a Promising Sorbent for Dispersive Solid Phase Extraction of Avermectins from Citrus Fruit Juice

A solid phase extraction sorbent based on polyaniline/graphene nanocomposite is presented. The structure and morphology of synthesized nanocomposite were investigated by Fourier transform infrared spectroscopy, field emission scanning electron microscopy, X-ray diffraction and thermal gravimetric analysis. The dispersive solid phase extraction was employed to the isolation and preconcentration ...

Investigating the Longitudinal Optical Conductivity in Three-Layer Graphene Systems with Composes Mono-Bi-Bi and Bi-Mono-Bi and Bi-Bi-Mono

The longitudinal optical conductivity is the most important property for graphene-baseddevices. So investigating this property for spatially separated few-layer graphene systems analytically and numerically is the main purpose of our study. Each layer can be mono- or bi-layer graphene. The density-density correlation function has been screened by the dielectric function using the random p...

Conversion of multilayer graphene into continuous ultrathin sp3-bonded carbon films on metal surfaces

The conversion of multilayer graphenes into sp(3)-bonded carbon films on metal surfaces (through hydrogenation or fluorination of the outer surface of the top graphene layer) is indicated through first-principles computations. The main driving force for this conversion is the hybridization between sp(3) orbitals and metal surface dz(2) orbitals. The induced electronic gap states and spin moment...