Electrical response of molecular chains from density functional theory.

Electrical response of molecular chains in density functional theory: Ultranonlocal response from a semilocal functional

Electronic transport in Si and Au monoatomic chains considering strongly correlation effect, a first principle study

We have investigated structure and electronic properties of Au and Si liner chains using the firstprinciplesplane wave pseudopotential method. The transport properties and conductance of these twoliner chains are studied using Landauer approaches based on density functional theory (DFT). Weobtain density of states and band gap using Kohn-Sham and Wannier functions as well as quantumconductivity...

Density functional theory study of the structural properties of cis-trans isomers of bis-(5-nitro-2H-tetrazolato-N2) tetraammine cobalt (III) perchlorate (BNCP)

In present study, the density functional theory (DFT-B3LYP) method with SVP basis set was used for optimizing and studying the electronic structural properties of cis and trans isomers of bis-(5-nitro-2H-tetrazolato-N2) tetraammine cobalt (III) perchlorate (BNCP) as powerful explosives at 298.15 K temperature and 1 atmosphere pressure. And also, Natural Bond Orbital (NBO) population analysis an...

Density functional theory study of the adsorption of NO2 molecule on Nitrogen-doped TiO2 anatase nanoparticles

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...

NH3 sensors based on novel TiO2/MoS2 nanocomposites: Insights from density functional theory calculations

Density functional theory calculations were performed to investigate the interactions of NH3 molecules with TiO2/MoS2 nanocomposites in order to completely exploit the adsorption properties of these nanocomposites. Given the need to further comprehend the behavior of the NH3 molecules oriented between the TiO2 nanoparticle and MoS2 monolayer, we have geometrically optimized the complex systems ...