in the present study we focused on the electronic and structural properties of na and mg adsorption on the surface of the (6, 6) armchair sicnts. the adsorption energy (eads), band gap energy (eg), partial density of state (pdos), chemical potential (μ), global hardness (η), electrophilicity index (ω), global softness (s), work function values (φ) and work function change (δφ) are calculated by...

The ranking of scores of individual chemicals within a large screening library is a crucial step in virtual screening (VS) for drug discovery. Previous studies showed that the quality of protein-ligand recognition can be improved using spectrum properties and the shape of the binding energy landscape. Here, we investigate whether the energy gap, defined as the difference between the lowest ener...

An energy gap is, in principle, a dominant parameter in superconductivity. However, this view has been challenged for the case of high-Tc cuprates, because anisotropic evolution of a d-wave-like superconducting gap with underdoping has been difficult to formulate along with a critical temperature Tc. Here we show that a nodal-gap energy 2ΔN closely follows 8.5 kBTc with underdoping and is also ...

Micro/nanoscale radiation energy transfer is investigated in optical microcavity and waveguide coupling structures working on whispering-gallery mode optical resonances. The finite element method is employed for solving the Helmholtz equations that govern the energy transfer and time-harmonics electromagnetic (EM) wave propagation. The maximum element size concept is introduced for the numerica...

An impurity bond J ′ in a periodic 1D antiferromagnetic, spin 1 chain with exchange J is considered. Using the numerical density matrix renormalization group method, we find an impurity energy level in the Haldane gap, corresponding to a bound state near the impurity bond. When J ′ < J the level changes gradually from the edge of the Haldane gap to the ground state energy as the deviation dev =...

We investigate electronic transport in lithographically patterned graphene ribbon structures where the lateral confinement of charge carriers creates an energy gap near the charge neutrality point. Individual graphene layers are contacted with metal electrodes and patterned into ribbons of varying widths and different crystallographic orientations. The temperature dependent conductance measurem...