Cables have always been under consideration as a structural element because of important features such as large strength to weight ratios and long spans. Their equilibrium analysis is an important issue in this regard. But this analysis involves highly nonlinear equations arising from large deformations and material nonlinearity. Different methods have been under use for numerical analysis of s...

The effective interaction energy of a colloidal sphere in a suspension containing small amounts of nonionic polymers and a flat glass surface has been measured and calculated using total internal reflection microscopy and a novel approach within density functional theory, respectively. Quantitative agreement between experiment and theory demonstrates that the resulting repulsive part of the dep...

This paper presents two new multi-coefficient correlation and density functional methods based on mixing scaling-all-correlation (SAC) theory and hybrid density functional theory (HDFT) with empirical parameters. Both methods were optimized against a database of 109 atomization energies and 42 barrier heights. The resulting methods, called MC3BB and MC3MPW, were tested against a database of sad...

We have studied the surfaces of zirconia (ZrO2) by first-principles calculations using density functional theory. We predict surface energies and relaxations for the principal surfaces of different bulk phases of zirconia. We find that the stoichiometric tetragonal~111! and monoclinic~1̄11! are the most stable surfaces. We find a strong linear correlation between surface energies before and afte...

The accuracy and efficiency of ab initio density functional theory calculations depend critically on the choice of pseudopotential. In this study, the merits of using large-core pseudopotentials for the dissociative chemisorption of oxygen on rhodium are discussed. The results show that these efficient pseudopotentials yield adsorption energies and bond distances of the oxygen atom to rhodium t...

First-principles calculations of substitutional defects and vacancies are performed for zigzag-edged hybrid C/BN nanosheets and nanotubes which recently have been proposed to exhibit half-metallic properties. The formation energies show that defects form preferentially at the interfaces between graphene and BN domains rather than in the middle of these domains, and that substitutional defects d...

We present a systematic study on the adsorption properties of molecular oxygen on Pt, Ni and PtNi clusters previously deposited on MgO(100) by means of density functional theory calculations. We map the different adsorption sites for a variety of cluster geometries, including icosahedra, decahedra, truncated octahedra and cuboctahedra, in the size range between 25–58 atoms. The average adsorpti...

We use density functional theory to examine structure− activity relationships of small vanadia clusters supported on anatase TiO2(001) and rutile TiO2(110) surfaces. A thermodynamic analysis indicates that the vanadia monomer cluster can be stabilized on the anatase TiO2(001) surface in a catalytically relevant oxygen environment. On the other hand, vanadia clusters tend to aggregate into dimer...