Using first-principles total energy calculations within density functional theory, we investigate the energetics, kinetics, and transport properties of Ti on clean and hydrogen-terminated diamond (100)-2x1 surfaces at increasing Ti coverages. On a clean surface, an isolated Ti adatom prefers to adsorb on top of a C-C dimer row, and also diffuses faster along the dimer row direction. As the Ti c...

The authors have studied adsorption of acetylene on Cu͑110͒ by means of low-temperature scanning tunneling microscopy. Adsorbed molecules preferentially aggregate at 40 K to yield dimer, trimer, and larger islands on the surface. Isolated species ͑monomer͒ adsorbs on the fourfold hollow site with ϳsp 3 rehybridization as characterized by inelastic electron tunneling spectroscopy. Tunneling electron...

In this study, the structures, the IR spectroscopy, and the electronic properties of AunCum (n+m≤5) bimetallic clusters were studied and compared with those of pure gold and copper clusters using the generalized gradient approximation (GGA) and exchange correlation density functional theory (DFT). The study of an O2-AunCum system is important to identify the promotion effects of each of the two...

In this study, the structures, the IR spectroscopy, and the electronic properties of AunCum (n+m≤5) bimetallic clusters were studied and compared with those of pure gold and copper clusters using the generalized gradient approximation (GGA) and exchange correlation density functional theory (DFT). The study of an O2-AunCum system is important to identify the promotion effects of each of the two...

in this study, the adsorption of 4-hydroxy phenyl-azobenzene on the surface of (4, 0) zigzag open-end boron nitride nanotube (bnnt) has been investigated by quantum calculations. in order to find the preferred adsorption site, different positions and orientations were considered. the impacts of donor-acceptor electron delocalization on the structural and electronic properties and reactivity of ...

In this paper, methane adsorption on open ended single-walled carbon nanotubes (o-SWCNT) is studied using molecular dynamics simulation. A site-site potential model of so-called Leonard-Jones is considered to evaluate all interactions. Monolayer/multilayer adsorption isotherms for methane inside/outside of an armchair (10, 10) o-SWCNT are obtained at different temperatures. The simulation data ...

objective(s): first-principles calculations have been carried out to investigate the interaction of aspirin molecule with nitrogen-doped tio2 anatase nanoparticles using the density functional theory method in order to fully exploit the biosensing capabilities of tio2 particles. methods: for this purpose, we have mainly studied the adsorption of the aspirin molecule on the fivefold coordinated ...

Separation of olefin/paraffin is an energy-intensive and difficult separation process in petrochemical industry. Energy-efficient adsorption process is considered as a promising alternative to the traditional cryogenic distillation for separating olefin/paraffin mixtures. In this work, we explored the feasibility of adsorptive separation of olefin/paraffin mixtures using a magnesium-based metal...

We studied the interaction between a single hydrogen atom and a single graphene using classical molecular dynamics simulation with modified Brenner REBO potential. Three interactions, which are adsorption, reflection, penetration, were observed. Overhang structure appears and creates an adsorption site on the backside of the graphene. It is considered that backside adsorption occurs under the t...

Experimental results of benzene and nitrogen adsorption from gaseous phase and benzene adsorption and kinetics of the process from aqueous solution, measured on a series of eight commercial closed carbon nanotubes, are presented. Additionally we show the results of adsorption on compressed nanotubes. Using simple analytical approach and the analysis of adsorption and kinetics results it is conc...