Dispersive force corrected density functional theory is used to map the oxygen reduction reaction (ORR) kinetics of six kinds of graphyne (Gy) and graphdiyne (Gdy) systems (namely αGy, βGy, γGy, δGy, 6,6,12Gy, RGy and Gdy) with substitutional boron (B) atom doping. To this end, the most favorable sites for B doping of each structures are determined by comparing their formation energies and then...

It is well known that impurities play a central role in the linear and nonlinear response of graphene at optical terahertz frequencies. In this work, we calculate bands intraband dipole connection elements for nitrogen-doped monolayer using density functional tight binding approach. Employing these results, doped to pulses density-matrix approach length gauge. We present results mobility as thi...

Fabrication of ordered structures at the nanoscale limit poses a cornerstone challenge for modern technologies. In this work we show how naturally occurring moiré patterns in Ir(111)-supported graphene template formation 2D arrays substitutional boron species. A complementary experimental and theoretical approach provides comprehensive description species distribution, bonding configurations, i...

We present a first-principles investigation of the structural, electronic, and magnetic properties pristine Fe-doped $\alpha$-MnO$_2$ using density-functional theory with extended Hubbard functionals. The onsite $U$ intersite $V$ parameters are determined from first principles self-consistently perturbation in basis L\"owdin-orthogonalized atomic orbitals. For we find that so-called C2-AFM spin...

Local variation in neutral substitution rate across mammalian genomes is governed by several factors, including sequence context variables and structural variables. In addition, the interplay of replication and transcription, known to induce a strand bias in mutation rate, gives rise to variation in substitutional strand asymmetries. Here, we address the conservation of variation in mutation ra...

Abstract The physical properties of carbon materials can be altered by doping. For instance, the electronic graphene modulated controlling substitutional doping lattice with N. In addition, C–N bonding configurations three ring types are recognized: pyridinic-N, pyrrolic-N, and graphitic-N. Controlling type relative density various N is an important objective that requires extremely high level ...

The angular distribution of − particles emitted by the radioactive isotope Fe was monitored following implantation into Si single crystals at fluences from 1.4 1012 cm−2 to 1 1014 cm−2. We identified Fe on three distinct sites: ideal substitutional, displaced substitutional and displaced tetrahedral interstitial. Whereas displaced substitutional Fe was dominating for annealing temperatures belo...

We comment on recent observations of O and Al self-diffusion in single-crystal sapphire with variable doping concentrations Mg Ti by Fielitz et al [1]. The paper reports a null effect aliovalent oxygen diffusivity. posit that the extensive heat treatment involved their experimental protocol may have caused dopant evaporation near surface, therefore result diffusivity, whereas an diffusivity is ...

Carbon nanotubes are of great interest for their ability to functionalize with atoms adsorbing toxic gases such as CO, NO, and NO2. Here, we use density functional theory in conjunction dispersion correction examine the encapsulation adsorption efficacy SO2 H2S molecules by a (14,0) carbon nanotube its substitutionally doped form Ru. Exoergic energies calculated pristine nanotubes. The interact...