This paper presents a brief discussion of the phenomena associated with chemisorption of hydrocarbon species on transition metals during diamond chemical vapor deposition. The concepts relevant to the surface energetics are summarized, and the methods developed for the calculation of surface chemisorption energies are reviewed. Chemisorption energies of methyl radicals on transition metals are ...

We consider, in an open subset Ω of R , energies depending on the perimeter of a subset E ⊂ Ω (or some equivalent surface integral) and on a function u which is defined only on E. We compute the lower semicontinuous envelope of such energies. This relaxation has to take into account the fact that in the limit, the “holes” Ω \ E may collapse into a discontinuity of u, whose surface will be count...

The parameters of many-body tight-binding (TB) potentials have been determined for 26 fcc and bcc metallic elements. The potentials are intended for application in classical dynamics simulations of sputtering phenomena. The potentials are fitted to the cohesive energy, lattice constant, elastic constants and vacancy formation energy of each element, using a cut off beyond the second (fcc) or th...

Soft lithography based on photocurable perfluoropolyether (PFPE) was used to mold and replicate poly(styrene-b-isoprene) block-copolymer micelles within a broad range of shapes and sizes including spheres, cylinders, and torroids. These physically assembled nanoparticles were first formed in a selective solvent for one block then deposited onto substrates having various surface energies in an e...

In this study, the adsorption behavior of the primary, secondary and tertiary alcohols over nanoscale (1 0 0) surface of defect spinel γ-alumina was investigated with the aid of density functional theory (DFT) at BLYP/DNP level of calculation. The influence of different substituents including alkyl, cycloalkyl, allyl and aryl were analyzed for free and adsorbed alcohols to shed light the adsorp...

Total energies, electronic structure, surface energies, polarization, potentials and charge densities were studied for slabs of BaTiO3 using the Linearized Augmented Plane Wave (LAPW) method. The depolarization field inhibits ferroelectricity in the slabs, and the macroscopic field set up across a ferroelectric slab is sufficient to cause electronic states to span the gap and give a metallic ba...

Interfacial energies of five high-angle singular grain boundaries ~GB’s! in seven fcc metals—Ag, Al, Au, Cu, Ni, Pd, and Pt—are calculated employing lattice statics at 0 K using embedded-atom-method potentials. The results disagree with predictions of broken-bond models. The GB energies, however, exhibit a good linear relationship with the c44 elastic constants of these elements. This implies t...