- Cyclo-18 ring, Density Functional Theory, optical absorption, HOMO-LUMO gap, natural population analysis
Interfaces, Bi-functional, Hydrogen-spillover, Activation Energy, Density Functional Theory, Work-function.
interfaces, Bi-functional, Hydrogen-spillover, HBE/OHBE, Activation Energy, Density Functional Theory, Work-function, Electrical Double Layer
Nanoclusters, Binding energy, HOMO-LUMO gap, Magnetic moments, Charge transfer mechanism
- Holey graphene, strain (3%), Spin orbit coupling, van-der Waals interaction, electronic band structure, Density of states