Unraveling Hydrogen Adsorption on Transition Metal-Doped [MoS] Clusters: Insights from Density Functional Theory Calculations.

Molecular and dissociative hydrogen adsorption of transition metal (TM)-doped [MoS] atomic clusters were investigated using density functional theory calculations. The introduced TM dopants form stable bonds with S atoms, preserving the geometric structure. The S-TM-S bridging bond emerges as the most stable configuration.

Edge magnetization and thermally induced spin current in nanostructured graphene.

In this work, the magnetic states and thermally induced spin currents in graphene nanoflake sizes with different sizes and shapes have been investigated using Hubbard model combined with non-equilibrium Green's function method. In addition to the antiferromagnetic (AFM) state governed by the sizes, shapes, armchair bond densities, and Coulomb energy, our calculations have also pointed out the emergence of ferromagnetic (FM) and complex magnetic states when the gate voltage is invoked in the graphene nanoflakes. More prominently, by exploiting the geometric symmetry of the nanoflakes without external fields, a pure spin current and zero charge current are generated in spin caloritronic device when the graphene nanoflakes are both in the AFM and FM states.

Systematic Investigation of the Structure, Stability, and Spin Magnetic Moment of CrM Clusters (M = Cu, Ag, Au, and = 2-20) by DFT Calculations.

Binary clusters of transition-metal and noble-metal elements have been gathering momentum for not only advanced fundamental understanding but also potential as elementary blocks of novel nanostructured materials. In this regard, the geometries, electronic structures, stability, and magnetic properties of Cr-doped Cu , Ag , and Au clusters ( = 2-20) have been systematically studied by means of density functional theory calculations. It is found that the structural evolutions of CrCu and CrAg clusters are identical.