In this study, optical response, lithiation and charge transfer in existing M 2 SnC MAX phases with electron localization function (ELF) were investigated for the first time using density functional theory (DFT). Calculations show that non-zero value of ? 1 (0) is an indication large availability free carriers these metallic systems. High reflection light at low frequencies indicates high condu...

Temperature-dependent electron transport in a metallic surface superstructure, Si(111)sqrt[3] x sqrt[3]-Ag, was studied by a micro-four-point probe method and photoemission spectroscopy. The surface-state conductivity exhibits a sharp transition from metallic conduction to strong localization at approximately 150 K. The metallic regime is due to electron-phonon interaction while the localizatio...

Electronic structure of the XeOF2 molecule and its two complexes with HX (X= F, Cl, Br, I) molecules have been studied in the gas phase using quantum chemical topology methods: topological analysis of electron localization function (ELF), electron density, ρ(r), reduced gradient of electron density |RDG(r)| in real space, and symmetry adapted perturbation theory (SAPT) in the Hilbert space. The...

We investigate the electronic structure of gap and band tail states in amorphous silicon. Starting with two 216-atom models of amorphous silicon with defect concentration close to the experiments, we systematically study the dependence of electron localization on basis set, density functional, and spin polarization using the first-principles density-functional code SIESTA. We briefly compare th...

${\mathrm{BiVO}}_{4}$ is a promising photocatalyst for efficient water oxidation, with surface reactivity determined by the structure of active catalytic sites. Surface oxidation in presence oxygen vacancies induces electron localization, suggesting an atomistic route to improve charge transfer efficiency within cycle. In this paper, we study effect on electronic and optical properties at surfa...

We consider a neutral exciton localized on model p-i-n junction defined in two-dimensional crystal: MoSe$_2$ and phosphorene, using variational approach to the effective mass Hamiltonian. The non-homogeneous electric field at prevents separation of center mass. solution provides density real space accounts for kinetic energy due localization. For low values potential step across junction, occup...

In the current report, interaction of Al-doped carbon nanotubes (CNT) with carbazochrome, an anti-hemorrhagic or hemostatic agent, was investigated M06-2X functional and 6-31G* basis set. The global index including frontier molecular orbital energies, hardness, softness, chemical Gibbs energies some parameters NLO properties Carbazochrome, Al doped CNT complexes formed between their were calcul...

Electron localization is studied in formamide cluster anions. The isolated formamide molecule has a large dipole moment and its clusters can give birth to multipole-bound anions as well as valence anions. The vertical valence electron affinity of the isolated molecule is determined by electron transmission spectroscopy. The anion formation process is studied as a function of cluster size with R...