We present a critical theoretical study of electronic properties of silicon nanoclusters, in particular the roles played by symmetry, relaxation, and hydrogen passivation on the the stability, the gap states and the energy gap of the system using the order-N [O(N)] non-orthogonal tight-binding molecular dynamics and the local analysis of electronic structure. We find that for an unrelaxed clust...

graphite oxide constitutes carbon network with oxygen atoms both on hexagonal arrangement and the edge sites. structural and electronic properties for graphite-oxygen complexes have been explored using first-principles total-energy calculations within the local density approximation (lda). band structures and density of states for the propose carbon 3d models are reported. a finite energy gap and...

The wide-gap aluminothermic rail welds with root opening of 50-70 mm were produced using plain carbon steel rail and non-alloy aluminothermic charge. Mechanical properties and micro-structure of the weld metal and HAZ as well as the impact energy and the fracture toughness of the welds were investigated. The yield and tensile strength of wide-gap welds were about 98% and 95% of the base metal, ...

In this investigation, the influence of doping graphene with silicon in the adsorption of alanine amino acid was inspected computationally. For this purpose, the structures of pure graphene, silicon doped graphene, alanine and 10 derived products of the alanine reaction with pure and silicon doped nano-adsorbents were optimized geometrically. Afterwards, the values of adsorption energy, formati...