The electronic structure and magnetic properties of (Co,N)-codoped cubic silicon carbide (3C-SiC) are investigated by using first-principles calculations based on density functional theory. Our studies suggest that the CoSi impurities introduce magnetic moments due to the unpaired d electrons, and the C atoms play the important roles for mediating the ferromagnetic (FM) coupling between Co impurities

Forty years ago, the synthesis of ozone has revealed mass-independent fractionation (MIF) of oxygen isotopes. Among the numerous published interpretations of this ozone effect, the present paper reports that a titanium MIF observed during chemical reactions in plasma can be accounted for by one of these theoretical treatments. A gaseous mixture of TiCl4/C5H12 carried in a glass tube by a continuous

We report a theoretical study on the photodetachment dynamics of the Cl2− for the first time. The two-center theoretical model is used to construct the electron wave function after photodetachment from the Cl2−. The two nuclei in the Cl2− constitute two coherent sources of detached electrons at a given detector plane far from the ion. Nodes and antinodes of detached electron flux distribution are observed

3,4,9,10-perylene tetracarboxylic diimide molecules were evaporated onto a Sn/ Si(111)-23×23 surface and studied using photoelectron spectroscopy and near edge X-ray absorption fine structure (NEXAFS). We found evidences of a strong interaction between the PTCDI molecules and the substrate. The interactions cause changes in the Sn 4d, C 1s, and N 1s core level spectra. These interactions also cause

Scattering resonances in the elastic collision of a hydrogen atom with positively charged fullerenes (C60z+) are studied computationally employing different model potentials. Interaction potentials of H atom with charged fullerenes are simulated by varying heights of the barrier maxima offered by the fullerene C60 species. Scattering cross-section of different partial waves exhibit resonances in the

We suggest the origin of coded amino acids in nature by using a new theory on the connection in lattice Pascal’s triangle and adding some properties of cohomology theory to biological objects as DNA, RNA, and proteins. With the enhancement of the energy-momentum tensor equation for this new theory, we can better understand and explain a new role of codons with their symmetry in gene expression. For

Molecular dynamics simulations were applied to evaluate the Kr/Xe separation performance by a pure silica DDR type membrane. The external pressure was used up to 50 MPa in order to transfer the gas atoms through the membrane. The process was also studied at temperatures ranging from 293 to 373 K. The membrane exhibited best Kr atoms permeation (177.25×10-5 mol/(m2∙s∙Pa)) and selectivity at P=10 MPa

Cubic ZrO2 has strong mechanical properties, however, its weak electronic and optical properties limit practical applications. We demonstrate Cr-doping can be an efficient approach to overcome this limitation. We have performed a detailed first principles study on the electronic structure, mechanical and optical properties of Cr-doped c-ZrO2 with different doping concentrations. Calculations reveal

The carbon-carbon coupling of 4,4'-dibromo-p-terphenyl (DBTP) on Pd(111) surface has been investigated at a single molecular level by scanning tunneling microscopy. DBTP molecules undergo debromination partially and are aligned along the [1], [2], [3], [4], [5], [6], [7], [8], [9], [10] direction of the surface after deposition at RT. Annealing at 338 K promotes the formation of V-shaped and zigzag-shaped

We consider a closed two-state model that can represent reversible reaction–diffusion systems. The dynamics of the reacting species are governed by coupled Smoluchowski equations. The potential curves are assumed to be flat, and the probability distributions of the species are assumed to be Gaussian functions for the initial time. Two cases are considered: (a) case when both states are initially populated

Rechargeable lithium-ion batteries with excellent mobility and intrinsic safety have attracted great attention for energy storage applications. The performance of electrode materials greatly impacts the development of lithium-ion batteries Titanium-based. 2D materials such as TiO2, Ti2C, and TiCl2, with a high surface-to-mass ratio and excellent surface morphology exhibit a significant promising application

The modified free volume (MFV) theory was applied to evaluation of the self-diffusion coefficient of liquid hydrogen in which the nuclear quantum effect appears. The free volume of the hydrogen was defined via the generic van der Waals (GvdW) equation of state, which was derived based on the centroid path integral notation. The computational results of the self-diffusion coefficient were compared to

The shortcomings found in the paper of Mishra, Lalneihpuii and Pathak [Chem. Phys. 457 (2015) 13] are discussed. It is shown that the random phase approximation is used in the work, but not the mean spherical approximation as it is declared by the authors.

In this work, we have performed a detailed investigation on optical properties for CdS/ZnSe spherical core/shell quantum dots surrounded by various dielectric matrices such as PVA, PMMA and SiO2. The wave functions and eigenenergies of confined electrons have been theoretically computed using the effective-mass formalism and the density matrix approach. The linear and third-order nonlinear optical

The role of vibrational coherence in photosynthetic pigment-proteins has been controversial. The present article investigates theoretically how the intramolecular vibrations of bacteriochlorophyll (BChl) influence the excitation energy transfer (EET) dynamics in the Fenna-Matthews-Olson complex (FMO). To this end, we use an exciton model incorporating recent experimental data and treat the vibrations

The structure, stability, electronic and magnetic properties of 13-, 33- and 55-atom Pd, Pt monometallic and bimetallic core-shell nanoparticles (BCSNPs) were investigated using the density functional theory calculations. The results showed that [email protected] BCSNPs with a Pd surface-shell are thermodynamically more favorable than [email protected] with a Pt surface-shell. Interestingly, 33-atom

The analytic theory of transient current in non-equilibrium transport regime is developed for the analysis of photo-CELIV measurements. The theory allows deriving the mobility of charge carriers from photo-CELIV measurements in disordered organic thin films, providing non-equilibrium transport conditions and the finite RC value.

We study the correlation and structural functions of symmetric amphiphilic systems. The systems are modelled by a double Kac potential and their structure is analyzed analytically in the random phase approximation (RPA) of the liquid state theory combined with the hard-sphere (HS) reference system. The microscopic approximation applied to the model yields a theory consistent with the phenomenological

In the present manuscript the electronic structure of the helium-like atoms (nuclear charge Z=2-5) is explored in the presence of a magnetic field B≤7 a.u. The states of interest are the lowest states 11(0)+ and 13(-1)+ in this range of magnetic fields. A compact trial function with only eight variational parameters is designed following the arguments of physical relevance and the variational energy

The effect of Fe doping with different valence states on the magnetic and the optical properties of rutile TiO2 has not been recognized. This paper adopts the First-principles generalized gradient approximation + U (GGA + U) method. The band gaps of Ti14Fe23+O32 and Ti14Fe22+O32 systems are narrowed compared with those of pure rutile TiO2, and the absorption spectra red-shifted. Holes or electron capture

Electronic structure, optical, and photocatalytic properties of SnS, SnSe and their van der Waals heterostructures are investigated by first-principle calculations. Thermal stability confirmed that SnS, SnSe and SnS-SnSe van der Waals heterostructure are thermodynamically stable. The calculated band structure shows that SnS, SnSe and SnS-SnSe van der Waals heterostructure are indirect band nature while

In this study, Green-Kubo formulism was employed to quantitatively assess thermal conductivity of nanofluids with different solid-liquid interaction energy. Anomalous thermal conductivity enhancement was observed in well-dispersed dilute nanofluids with strong solid-liquid interaction energy. The simulation results indicated that solid-liquid interaction is the key factor for the understanding of the

Coherent vibrational oscillations in femtosecond transient-absorption spectra have been interpreted since the 1990s using a model based on Gaussian wavepacket dynamics. The oscillations are often studied using probe-wavelength dependent plots of the oscillation amplitude and phase that are known as vibrational coherence spectra. Here we show that restricting the basis of the wavepacket to a small number

MgAl2O4 and MgAl1.8Y0.14Eu0.06O4 powders were prepared by sol–gel method and annealed at 600, 800, and 1000 °C. X-ray diffraction patterns confirm the cubic spinel phase with space group Oh7Fd3-m. Increasing the annealing temperature (Ta) resulted in increased octahedral bond lengths and bonding angles resulting in the crystalline phase of the samples. Scanning electron microscopy reveals the micron

The effects of ion and electric field on the vapor–liquid transition of water, are studied by using the optimal point charge (OPC) water model in this paper. A canonical Molecular Dynamics (MD) simulation approach, which calculates equilibrium time and the number of water molecules in the clusters, is employed to study the factors affecting the nucleation of water molecules. In addition, Quantum Mechanics

The hydrogen storage properties of (MgO)3 cluster under an electric field are investigated by M06-2X method. The results show that H2 can be adsorbed on a Mg or O atom through non-covalent intermolecular interaction, and applying an external electric field can effectively improve the non-covalent interaction. The non-covalent interaction is characterized by electronic structures analysis. The mechanisms

For the binary mixtures of [Hmim][NO3] with (C6 to C10) 1-alkanol, values of cohesive energy density (ced), free volume (vf), and internal pressure (Pint) at 303.15 K and ambient pressure were calculated. To calculate the cohesive energy density and the internal pressure of the binary systems, the COSMO-RS model in combination with experimental densities, and Flory’s statistical theory was applied

The pressure effects on lattice parameter, atomic mean-square displacement and elastic moduli (Young’s modulus, shear modulus and bulk modulus) of solid argon have been studied based on the so-called statistical moment method in statistical mechanics. The analytical expressions of these thermodynamic and elastic quantities have been derived. Numerical calculations up to pressure 85 GPa have been performed

We examine critically the solutions for the hydrogen atom in momentum space. We demonstrate that the approach by Podolsky and Pauling (Physical Review 1928, 34, 109) to such a transformation was inconsistent with Podolsky's preceding analysis (Physical Review 1928, 32, 812) and yields functions that fail to utilize quantum-mechanically acceptable variables in momentum space. This practice arose from

The chalcogenide perovskite BaZrS3 compound has a huge scientist interest recently due to their properties, and it is known as a new generation of photovoltaic semiconductor, with a specific gap value which is a major element who influences on the efficiency of panels. In this work, the electronic, optical and transport properties of perovskite BaZrS3-xSex compound doped with different concentrations