Structures and stabilities of small carbon interstitial clusters in cubic silicon carbide

Self-Interstitials in 3C-SiC

We report results from density-functional plane-wave pseudopotential calculations for carbon and silicon self-interstitials in cubic silicon carbide (3CSiC). Several initial ionic configurations are used in the search for the global totalenergy minimum including tetragonal, split [100] and split [110] geometries. Neutral carbon interstitials are found to have several nearly degenerate total-ene...

Ab initio study of the annealing of vacancies and interstitials in cubic SiC: Vacancy-interstitial recombination and aggregation of carbon interstitials

The annealing kinetics of mobile intrinsic defects in cubic SiC is investigated by an ab initio method based on density-functional theory. The interstitial-vacancy recombination, the diffusion of vacancies, and interstitials to defect sinks ~e.g., surfaces or dislocations! as well as the formation of interstitial clusters are considered. The calculated migration and reaction barriers suggest a ...

Interaction of Pyrimidine Nucleobases with Silicon Carbide Nanotube: Effect of Functionalization on Stability and Solvation

This study is about Complexes of Li doped silicon carbide nanotube with Thymine and Cytosine ingas phase and aqueous solutions. Li doped silicon carbide nanotube and its pyrimidine nucleobasecompounds were first modeled by Quantum mechanical calculations in gas phase and in water.Calculated binding energies indicated the stronger ability of thymine to functionalize silicon carbidenanotube than ...

S ' L core edge fine structure in an oxidation serijes of smcon compounds : A comparison of microelectron energy ~ oss spectra with theory

Transmission electron energy loss spectra were obtained from small (approximately loo-A diam) regions of a series of single-phase silicon-containing specimens at loo-keV incident beam energy, using a field emission source transmission electron microscope fitted with a magnetic sector spectrometer. The specimen foils were diamond cubic silicon, a-silicon carbide, a-silicon nitride, and amorphous...

Structures and stabilities of small silicon clusters: Ab initio molecular-orbital calculations of Si7â•fiSi11