Electronic Properties of Ti Sites in Ziegler–Natta Catalysts

investigation of the electronic properties of carbon and iii-v nanotubes

boron nitride semiconducting zigzag swcnt, $b_{cb}$$n_{cn}$$c_{1-cb-cn}$, as a potential candidate for making nanoelectronic devices was examined. in contrast to the previous dft calculations, wherein just one boron and nitrogen doping configuration have been considered, here for the average over all possible configurations, density of states (dos) was calculated in terms of boron and nitrogen ...

Electronic Conduction in Ti/Poly-TiO2/Ti Structures

Recent intensive investigations on metal/metal oxide/metal structures have targeted nanometric single grain oxides at high electric fields. Similar research on thicker polycrystalline oxide layers can bridge the results to the prior literature on varistors and may uncover novel ionic/electronic features originating from the conduction mechanisms involving grain boundaries. Here, we investigate ...

Electronic structure investigation of Ti 3 AlC 2 , Ti 3 SiC 2 , and Ti 3 GeC

Catalytic Active Sites in Molybdenum Based Catalysts

In situ metal, acid and metal-acid (bifunctional) catalytic active functions were prepared following partial reduction by hydrogen of MoO3 deposited on TiO2 at temperatures between 623 K and 673 K. The bifunctional structure is obtained following the reduction of MoO3 to MoO2. The metallic properties of MoO2 are attributed to the delocalized  electrons above the Mo atoms place along the C-axis...

NBO Analysis of Structural and Electronic Properties in B30N20

In this paper, the structural properties of the B30N20 molecule have been investigated at B3LYP/6-31G (d) level of theory. The optimized structure and electronic properties calculations for the studiedmolecule have been performed using Gaussian 03 program. A mathematical equation of third degreewas exploited for the correlation and exchange energy with the number of primitives. The NaturalBondi...