TD-DFT calculations

In this research, first principle calculations based on Time-Dependent Density Functional Theory (TDDFT) have been used to study the geometry structures, the binding energies and electronic properties of (TiO2)n clusters with n = 1/10. All possible structures of TiO2 clusters have been built, optimized and studied.

7p tamynhan9 02-12-2020 10 2   Download

In this research, ab-initio calculations have been used to study the geometry, electronic structures, adsorption energy and the formation of TiO2/Graphene hybrids. The unit cells of TiO2/Graphene have been built, optimized and calculated using GGA-PBE parametrization of exchange-correlation functional.

5p tamynhan9 02-12-2020 16 2   Download