Switching on magnetism in Ni-doped graphene: Density functional calculations

Switching on magnetism in Ni-doped graphene: Density functional calculations

Adsorption Behaviors of Curcumin on N-doped TiO2 Anatase Nanoparticles: Density Functional Theory Calculations

The density functional theory (DFT) calculations were used to get information concerning the interaction of curcumin with pristine and N-doped TiO2 anatase nanoparticles. Three adsorption geometries of curcumin over the TiO2 anatase nanoparticles were studied in order to fully exploit the sensing properties of TiO2 nanoparticles. Curcumin molecule adsorbs on the fivefold coordinated titanium si...

Physisorption of nucleobases on graphene: density-functional calculations

S. Gowtham,1 Ralph H. Scheicher,1,2,*,† Rajeev Ahuja,2,3 Ravindra Pandey,1,*,‡ and Shashi P. Karna4 1Department of Physics and Multi-Scale Technologies Institute, Michigan Technological University, Houghton, Michigan 49931, USA 2Condensed Matter Theory Group, Department of Physics, Box 530, Uppsala University, S-751 21 Uppsala, Sweden 3Applied Materials Physics, Department of Materials and Engi...

Density functional theory calculations on graphene/α-SiO2(0001) interface

In this work, the graphene/α-SiO2(0001) interface is calculated using density functional theory. On the oxygen-terminated SiO2 surface, atomic structure reconstruction occurs at the graphene/SiO2 interface to eliminate the dangling bonds. The interface interaction is 77 meV/C atom, which indicates that van der Waals force dominates the interaction, but it is stronger than the force between the ...

Defect controlled magnetism in FeP/graphene/Ni(111)

Spin switching of organometallic complexes by ferromagnetic surfaces is an important topic in the area of molecular nanospintronics. Moreover, graphene has been shown as a 2D surface for physisorption of molecular magnets and strain engineering on graphene can tune the spin state of an iron porphyrin (FeP) molecule from S = 1 to S = 2. Our ab initio density functional calculations suggest that ...