Using the projector-augmented plane wave method, we study diffusion and dissociation
processes of C 2 H 2 molecules on the ferromagnetic bcc-Fe (110) surface and investigate …

The adsorption and diffusion of carbon atoms on the surface of a catalyst are key steps in the
chemical vapor deposition of carbon nanomaterials. Using first-principles density functional …

The electronic structure of C 6 H 6/Fe 3 O 4 (001) interfaces has been investigated by the
density functional theory. It is found that a weaker interaction exists between C 6 H 6 and Fe …

We employ spin-polarized periodic density functional theory (DFT) to examine carbon atom
adsorption on, absorption in, and diffusion into Fe (110) and Fe (100). We find that carbon …

The stable geometries and adsorption behaviors of CH x (x= 0, 1, 2, 3, 4) species on the
single-atoms metal embedded graphene (M-graphene) are investigated by first-principles …

To elucidate bottom-up fabrication of heterostructures of two-dimensional materials such as
graphene and h-BN, C atom adsorption on Cu (111) surface partially covered with h-BN or …

Dissociation of methane molecules on the nickel (111) surface is investigated by the ab initio
molecular dynamics simulation to discuss the initial stage of graphene growth via a chemical …

The adsorption and diffusion of F 2 molecules on pristine graphene are studied by using first-
principles calculations. For the diffusion of F 2 from molecular state in gas phase to the …

In this paper, the adsorption characteristics of HF and HCl over graphene were studied by
the first-principles method. The results showed that the adsorption of HCl over graphene …

Using the first principles method, which is based on the density function theory (DFT), the
structures and electronic properties for different concentration of H2S are adsorbed on the …