Energetic and electronic properties of NH, NO and SO interacting with GaN nanotube: a DFT study.

In this work, the interaction of GaN nanotube (GaNNT) with common air pollutants of industrialized cities, such as NH, NO and SO in different configurations was studied. For this study, the single-walled (10,0) GaNNT was used. The analysis was done via the density functional theory implemented in the SIESTA simulation software.

Electronic properties of FeCl and CrO interacting with GaN nanotubes from density functional calculations.

The structural and electronic properties of FeCl and CrO interacting with (10,0) GaNNT were obtained using first principles calculations based on the density functional theory. The results show that for the CrO interacting with the GaNNT, the structure was locally deformed. However, in case of FeCl adsorbed with the GaNNT, the structure remained practically the same with the negligible deformation observed on tube surface.

Electronic properties modifications of single-wall boron nitride with lithium atom intercalation.

In this work we use the ab initio calculations to study the intercalation of lithium (Li) atoms in the channels of the single-wall boron nitride nanotube (BNNT) bundles. The relaxed structure as well as the electronic band structure were obtained. Results reveals that Li insertion modifies the band structure by shifting the Fermi energy to conduction band.

Vibrational properties of RbNd(WO4)2: high pressure Raman study, structural and phonon calculations.

RbNd(WO(4))(2) was investigated by high pressure Raman spectroscopy in the 0.1-12.3 GPa pressure interval.