Density Functional Theory (DFT) calculations techniques in terms of energetic and electronics properties are used to study CO2 adsorption in NH2-, OH-, COOH-, Br- and Cl-functionalized IRMOF-1. Geometry optimization, density of states (DOS), and energy analyses were performed to investigate the adsorption phenomenon. First, we examined the geometrical as well as the electronic structures of fun...

In this paper we consider the Anderson type model and show that the density of states is analytic in an interval for large disorder. The examples we have allow for the single site distributions to have some singular components. We also allow non-nearest neighbour hopping terms.

in a typical solitonic distribution, the soliton density is distributed over the entire moleculeand the present work shows how its density can be decomposed into solitonic and antisolitoniccomponents. it is found that there exists a unique electron as soliton over the anionicnanoconductor, while there are many other solitons and antisolitons. the solitonic states are furtherdecomposed to the ca...

Adsorption of NO2 molecule on pristine and N-doped TiO2 anatase nanoparticles have been studied using the density functional theory (DFT) technique. The structural properties (such as bond lengths and bond angles) and the electronic properties (such as density of states, band structures and atomic partial charges) have been computed for considered nanoparticles. The result...

Magnetic impurities placed in the superconductor can lead to emergence of Yu-Shiba-Rusinov bound states. Coupling between impurity and substrate depends on density states (DOS) at Fermi level be tuned by DOS singularities. In this paper, we study role singularities using real space Bogoliubov-de Gennes equations for chosen lattice models. To uncover these (Dirac point, van Hove singularity, or ...

An analytical equation of state by Song and Mason is developed to calculate the PVT properties ofmercury. The equation of state is based on the statistical-mechanical perturbation theory of hard convexbodies and can be written as a fifth-order polynomial in the density. There exists three temperaturedependentparameters in the equation of state; the second virial coefficient, an effective molecu...

Adsorption of NO2 molecule on pristine and N-doped TiO2 anatase nanoparticles have been studied using the density functional theory (DFT) technique. The structural properties (such as bond lengths and bond angles) and the electronic properties (such as density of states, band structures and atomic partial charges) have been computed for considered nanoparticles. The result...

We performed a density functional theory investigation on the structural and electronic properties of pristine and nitrogen-doped TiO2/Graphene oxide nanocomposites as the adsorbents for the removal of toxic NO molecules in the environment. We presented the most stable adsorption configurations and examined the interaction of NO molecule with these doped and undoped nanocomposites. It turns out...