Interaction of different types of nanocages (Al12N12, Al12P12, B12N12, Be12O12, Mg12O12, Si12C12 and C24) with HCN and ClCN: DFT,TD-DFT,QTAIM, and NBO calculations

In this work, the ability of different types of nanocages including Al₁₂N₁₂, Al₁₂P₁₂, Be₁₂O₁₂, B₁₂N₁₂, Si₁₂C₁₂, Mg₁₂O₁₂ and C₂₄ for the adsorption and detection of poisonous gases HCN and ClCN has been investigated, theoretically using the D3 dispersion corrected density functional theory (DFT-D3). The absorption spectra of HCN–nanocage and ClCN–nanocage complexes were calculated by the time-dependent density functional theory (TD-DFT) and compared with the calculated absorption spectrum of isolated nanocage to investigate the ability of nanocage for sensing of HCN and ClCN gases. It was found that the strongest interaction between HCN (ClCN) molecule and nanocage takes place when the molecule is adsorbed via its N atom on the surface of nanocage except for C₂₄. Also, it was shown that the Al₁₂N₁₂ is the best adsorbent for HCN and ClCN gases among the selected nanocages and Si₁₂C₁₂ is the best sensor for the detection of these gases using the electroconductivity and absorption spectroscopy techniques.     

B-, N-doped and BN codoped C60 heterofullerenes for environmental monitoring of NO and NO2: a DFT study

ABSTRACT

Using density functional theory calculations, we investigate the gas sensing performance of B-, N-doped and BN-codoped C₆₀ fullerenes towards NO and NO₂ molecules. The calculated adsorption energies and net charge-transfer values indicate that NO and NO₂ molecules have a stronger interaction with the BN-codoped fullerenes compared to the B- or N-doped ones. It is also found that the electronic properties of the BN-codoped C₆₀ exhibit a larger sensitivity towards NO and NO₂ molecules. An increase in the concentration of doped/co-doped B and N atoms tends to weaken the gas sensing ability of these systems.     

Enhancement of Kerr nonlinearity at long wavelength in a quantum dot nanostructure

The giant Kerr nonlinearity with reduced linear and nonlinear absorption in a four-level quantum dot by employing the tunnel coupling is investigated. It is shown that by enhancement of tunnel coupling value the Kerr nonlinearity increases and at the same time linear and nonlinear absorption reduces at the long wavelength which is very important for communicational applications. Enhanced of Kerr nonlinearity in a double quantum dots is investigated. It is found that the electron tunneling has an essential role to reducing the linear absorption and increasing the Kerr nonlinearity at long wavelength.     

Sonochemical and visible light induced photochemical and sonophotochemical degradation of dyes catalyzed by recoverable vanadium-containing polyphosphomolybdate immobilized on TiO2 nanoparticles

Na₅PV₂Mo₁₀O₄₀ supported on nanoporous anatase TiO₂ particles, TiO₂–PVMo, was used as an efficient photocatalyst for photocatalytic degradation of different dyes by visible light using oxygen as oxidant. This catalyst showed a good catalytic activity in the sonocatalytic and sonophotocatalytic decomposition of different dyes in aqueous solutions. The TiO₂–PVMo composite showed higher photocatalytic and sonocatalytic activity than pure polyoxometalate or pure TiO₂.     

Exact Solutions of the Klein-Gordon Equation for the Scarf-Type Potential via Nikiforov-Uvarov Method

In this paper we present the exact solutions of the one-dimensional Klein-Gordon equation for the Scarf-type potential with equal scalar and vector potentials. Exact solutions and corresponding energy eigenvalues equation are obtained using Nikiforov-Uvarov mathematical method for the s-wave bound state. The PT-symmetry and Hermiticity for this potential are also considered. It will be shown that the obtained results of the Scarf-type potential are reduced to the results of the well-known potentials in the special cases.     

Optimisation of a hybrid photoneutron source in a linear accelerator using GEANT4 and MCNPX Monte Carlo codes

The \(\alpha \) decay half-lives of hyper and normal isotopes of Po nuclei are studied in the present work. The inclusion of \(\Lambda \)–N interaction changes the half-life for \(\alpha \) decay. The theoretical predictions on the \(\alpha \) decay half-lives of normal Po isotopes are compared with experimental results and are seen to be matching well with each other. The neutron shell closure at \(N = 126\) is found to be the same for both normal and hypernuclei. The Geiger–Nuttal (G–N) law for \(\alpha \) decay is unaltered in the case of hypernuclei. The hypernuclei will decay into normal nuclei by mesonic or non-mesonic decay modes. Since the half-lives of normal Po nuclei are well within the experimental limits, our theoretical results suggest experimental verification of the \(\alpha \) emission from hyper Po nuclei in a cascade process.     

Influence of Fano interference and incoherent processes on optical bistability in a four-level quantum dot nanostructure

Role of Fano interference and incoherent pumping field on optical bistability in a four-level designed In Ga N/Ga N quantum dot nanostructure embedded in a unidirectional ring cavity are analyzed. It is found that intensity threshold of optical bistability can be manipulated by Fano interference. It is shown that incoherent pumping fields make the threshold of optical bistability behave differently by Fano interference. Moreover, in the presence of Fano interference the medium becomes phase-dependent. Therefore, the relative phase of applied fields can affect the behaviors of optical bistability and intensity threshold can be controlled easily.