tailieunhanh - A TDDFT study on TiO2/Graphene Hybrids

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. |