A systematic search for new scintillators using electronic structure calculations

Computational study of structures and electronic properties of the Catapres on nano structure of fullerene with calculations method

In this report, using computational methods of quantum mechanical the study of structural, electronic and orbitals properties of Catapres on nanostructured fullerenes using software Gaussian 98 is done.  At the     first compounds were optimized, then NBO calculations have been done. The results indicate changes of energy levels HOMO & LUMO, dipole moments, bond distance of N61-C<sub...

Origin of resolution enhancement by co-doping of scintillators: Insight from electronic structure calculations

New Method for Synthesis of Zinc Metaborate Zn4B6O13 Crystals via Sol-Gel Process and Investigation of DFT Calculations

In this work facile sol-gel (pechni) method has been successfully established to synthesize Zn4B6O13 nanocrystals which have cubic crystals with lattice parameter: a =7.48 A. The structure and morphology of the obtained material were studied by X-ray diffraction (XRD), Infrared spectra (IR), scanning electron microscopy (SEM) and photoluminescence analysis. The experimental results show a band ...

First-principles study on the electronic structure of Thiophenbithiol (TBT) on Au(100) surface

First principle calculations were performed using Density functional theory within the local spin density approximation (LSDA) to understand the electronic properties of Au(100)+TBT system and compare the results with Au(100) and bulk Au properties. Band structure, the total DOS and charge density for these materials are calculated. We found that the HOMO for Au(100)+TBT becomes broader than Au...

New Method for Synthesis of Zinc Metaborate Zn4B6O13 Crystals via Sol-Gel Process and Investigation of DFT Calculations

In this work facile sol-gel (pechni) method has been successfully established to synthesize Zn4B6O13 nanocrystals which have cubic crystals with lattice parameter: a =7.48 A. The structure and morphology of the obtained material were studied by X-ray diffraction (XRD), Infrared spectra (IR), scanning electron microscopy (SEM) and photoluminescence analysis. The experimental results show a band ...