The adsorption of Ni atom on the Mo(110) surface has been studied within the density functional theory framework. It turned out that Ni–Mo surface alloy was formed with Ni atoms substituting Mo atom in the outermost layer. The subsurface site adsorption was found to be not preferred. Geometric...

The nondissociative and dissociated adsorptions of 4-methylbenzenethiol (4-MBT) and 4-ethylbenzenethiol (4-EBT) on Au(111) surface were studied by applying the first-principles method based on density functional theory. The effects of coverage and vdW interactions on adsorptions were...

Using first principles DFT (density functional theory), we have examined the thermochemical mechanism of electrorefining spent uranium (U) from a LiCl–KCl molten salt on a tungsten (W) surface. We calculated 197 different U/W(110) surfaces to identify the most thermodynamically and...

Using density functional theory, we investigate the effective interaction between a big colloid immersed in a sea of small colloids and a wall which has different affinity to the small colloids. Steele 10-4-3 potential is introduced to mimic both short-range repulsive and long-range attractive...

We construct a functional for amphiphile–polymer mixtures and investigate the demixing transition by using a proposed version of density functional theory. It is found that increase of the amphiphilic size ratio and polymer length can effectively promote phase separation of the systems. Phase...

A density functional study of hydrogen uptake capacity of multi-functionalized naphthalene with Ti and Li metal atom has been carried out. It is observed that, the naphthalene functionalized with two Ti atoms can interact with total eight hydrogen molecules in which each Ti metal atom interacts...

The expression of the free energy density of a classical crystalline system as a gradient expansion in terms of a set of order parameters is developed using classical density functional theory. The goal here is to extend and complete an earlier derivation by Löwen et al. [Europhys. Lett. 9...

A recent density functional theory for the inhomogeneous hard-sphere fluid expresses the free-energy in terms of a set of derivatives, with respect to the particle radius, of a simple generating function. In the present paper this generating function approach (GFA) is reformulated in terms of...

Periodic, self-consistent, density functional theory calculations have been performed to investigate Li adsorption on Mo(110) surface. It turns out that the long-bridge site is the most stable site and the Li–Mo surface alloy forms easily at high coverage with the substitution of Mo by Li...

Diffusion of H atom in the Ti(0001) outer-layer and inter-layer surface is studied using density functional theory based on generalized gradient approximation (GGA). The energy barriers for the hydrogen atom diffusion in different interstitial sites at the same layers or between adjacent layers...