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 …

The adsorption of atomic hydrogen on an Fe3O4 (100) surface is investigated using first-
principles calculations. Our calculations reveal that hydrogen atoms prefer bonding with …

We investigate three superstructures c (2× 2), c (3× 1) and c (1× 1) of oxygen atom
adsorption on Fe (110) surface by using first-principles density functional theory. The former …

Aimed at studying new materials suitable for spintronic applications, we have performed
density-functional theory calculations for clean and methylthiolate (CH3S)-adsorbed Co …

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 …

Spin-polarized density functional theory calculations (GGA–PBE) have been carried out to
study H 2 O adsorption and dissociation on the Fe 5 C 2 (0 1 0) surface. It is found that the …

The adsorption of H 2 O molecules and O atoms on the most (1 1 1), medium (− 4 1 1) and
least exposed (0 0 1) surfaces of χ-Fe 5 C 2 has been investigated with spin-polarized …

The effect of coexistence of vacancy defect and strain on the electronic structure, adsorption
properties and surface charge distribution of Hf 2 CO 2 monolayer adsorbed by NH 3 …

Using the spin-polarized density functional theory (DFT) and the DFT+ U method, the
geometric and electronic properties of the hematite α–Fe 2 O 3 (0001) film with the sulfur (S) …

The use of molecular modification on magnetism has gained considerable interest in the
development of multifunctional molecular spintronics. Such hybrid structures of nonmagnetic …