Carbon dioxides (CO(2)) emitted from large-scale coal-fired power stations or industrial manufacturing plants have to be properly captured minimize environmental side effects. From results of ab initio calculations using plane waves [PAW-PBE] and localized atomic orbitals [ONIOM(wB97X-D/6-31G*:AM1)], we report strong CO(2) adsorption on boron antisite (B(N)) in boron-rich nitride nanotube (BNNT). We identified two states: (1) A linear molecule is physically adsorbed the B(N), showing...

This study focuses on numerical methods to compute charge carrier mobility in disordered materials, such as organic light-emitting diodes (OLEDs), based solely molecular structures. The approach involves developing an ab initio method for calculating materials using kinetic Monte Carlo (KMC) simulations. These simulations utilize Marcus rates derived from precise calculations of transfer integrals and site energies specific the material's morphology. Going beyond current tackle a multicharge...

The S−D bond dissociation dynamics of thiophenol-d1 (C6H5SD) pumped at 266, 243, and 224 nm are examined using the velocity map ion imaging technique. At both 266 243 nm, distinct peaks associated with X̃ à states phenylthiyl radical (C6H5S·) observed in D+ image high low kinetic energy regions, respectively. partitioning available into vibrational is found to be enhanced much more strongly compared that nm. This indicates ππ* electronic excitation accompanied by significant excitation....

In this work, we achieved the production of pristine multiwalled carbon nanotube (MWCNT)/polyethylene (PE) composites composed uniformly dispersed, PE-coated MWCNT strands, by in situ polymerization ethylene with Cp2ZrCl2 immobilized onto sidewalls MWCNTs as a catalyst. The prepared showed highly increased Young's modulus (359%) compared to homopolyethylene, due well-dispersed PE matrices. Electronic interactions and binding modes between zirconocenes CNTs were investigated theoretical...

The photodissociation dynamics of thiophenol (PhSH) excited to the 1(1) ππ* state was investigated by time-dependent quantum wavepacket propagation within two-dimensional (2D) space consisting S-H bond and -SH torsion. We systematically studied dependence branching ratio (Ã/X(~)) between two electronic states phenylthiyl radical (PhS(.) ) on several factors 2D potential energy surfaces (PESs). effect a reduced initial barrier first ππ*/πσ* conical intersection (CI) found be marginal, whereas...

Two independent methods, namely, Binary-encounter Bethe (BEB) and complex scattering potential-ionization contribution (CSP-ic) are employed to calculate the total ionization cross section (Qion) for cyclic organic molecules from threshold 5 keV which there is a paucity of data in literature. The Qion calculated with (BEB/ωB97X) combination found give good agreement experimental results, CSP-ic method, Irikura orbital energies. most targets first time over such wide energy range. Hence,...

Abstract Boron‐rich boron nitride nanotubes (B N ‐BNNTs), which have antisite defects ), adsorb gas molecules more favorably as compared to their pristine counterparts because of the localized states antisites. Using computational chemistry methods, structural, adsorptive, and electronic properties selected diatomic air pollutants (CO, NO, SO) on B ‐BNNT (8,0), with a particular focus antisites, are investigated. It is found that CO adsorbs 180° angle (∠B CO) while NO SO 142° NO) 116° SO),...

Full transposition of superconducting wires within a conductor may not be requirement for high temperature superconductor (HTS) magnet fusion applications. Already, conduction-cooled 20 T model coil built with non-transposed HTS stacks has been demonstrated by Commonwealth Fusion Systems (CFS). Here, we discuss 3 possible stacked cryogen-cooled concepts toroidal field (TF) The first one is somewhat like LTS conductors, the second, are capped copper stabilizer, last one, only without copper....

The controlled growth of ceramic films on a solid substrate can be accomplished by using monolayer-protected gold nanoparticles as nucleation directors (see Figure). combination biomimetics and nanoscience/nanotechnologies such that employed here should open up new possibilities to hitherto unknown smart composite materials having enhanced mechanical, physical, chemical properties.

Quantum chemistry calculation on perfluoro-methyl-vinyl-ether with chemical formula C3F6O (CF2CFOCF3) is performed. The main aim to explore this new gas in various scientific and industrial fields, especially plasma applications. obtained vertical ionisation energy electron affinity are 10.336 eV −1.377 respectively. corresponding adiabatic values 9.339 0.242 eV. Thus, the attachment property of PMVE good process will be slowed down insulation medium. band gap 11.19 which shows stability...

The utilization of HBr/Cl2 mixed gas discharge in semiconductor etching processes has been a subject analysis both experimentally and through simulations to understand its characteristics. In this study, we have developed model that extends the previous global plasma. electron temperature densities are solved self-consistent manner, while uses measured density. Additionally, included further data on collision reactions enhance accuracy. This was then compared with experimental results...

Recently, the importance of plasma and plasma-material interaction data is growing because need to understand characteristics in field nuclear fusion process plasmas [1].Bulk surface chemistry databases (DBs) have become necessary compute parameters using simulators.The high quality a DB closely related with accuracy enhancement simulations, therefore, considerable research has been invested attempting design reliable DB.The International Atomic Energy Agency (IAEA) supports atomic molecular...

The geometries and vibrational properties of the low-lying electronic states neutral anionic M3 (M = P, As, Sb, Bi) are studied using coupled-cluster singles, doubles, noniterative triples (CCSD(T)) method as well density functional theory (B3LYP-DFT) method. For P3-, almost degenerate. state, however, turns out to be lowest state for As3-, Sb3-, Bi3-, adiabatic excitation energies 0.6, 0.9, 1.0 eV, respectively. In trimers all four elements, another singlet 1A1(C2v), is located about...

The total ionization cross section (Qion) for C4Fx (x = 1–8) fluorocarbons and the isomers of C4F6 C4F8 molecules are calculated from threshold to 5 keV using binary-encounter bethe method. targets fully optimized Hartree–Fock (HF) method density function theory (DFT) their minimum energy structure orbital parameters. present Qion with HF parameters showed good agreement experimental data 1,3-C4F6, 2-C4F6, 2-C4F8 1-C4F8. On other hand, DFT in accordance recent theoretical results 1,3-C4F6...

Exciting results: The graphic shows the calculated structure of pyridazine in S1 state, demonstrating distorted CS geometry due to local 1(n,π*) excitation—the nature vibronic states has been clearly identified for first time.

We report the calculations of elastic (along with its symmetry components) and electronic excitation cross sections by electron impact three isomers C4F6, namely, hexafluoro-1,3-butadiene (1,3-C4F6), hexafluoro-2-butyne (2-C4F6), hexafluorocyclobutene (c-C4F6) belonging to point groups C2, D3d, C2v, respectively, using R-matrix approach. The energy range is from 0.01 eV 12 eV. have employed cc-pVTZ basis set for C F atoms generate self-consistent field molecular orbitals construct target...

We report a detailed calculation of total elastic, differential momentum transfer and electronic excitation for electron impact on difluoroacetylene (C2F2) molecules using the R-matrix method at low energies. After testing many target models, final results are reported model that gave best properties predicted lowest value shape resonance. The resonance is detected 5.86 eV 6.49 with close-coupling static exchange models due to 2Πg (2B2g, 2B3g) states. observed effect polarization becomes...

We have calculated the electron and positron impact ionization of a set molecules, SF6−nHn(n=0−6), SCln(n=1−6), SFn−1Cl(n=1−6) SF5X(X=CN,CFO), for which there are much fewer data in literature. optimized targets, their electric polarizability is along with orbital binding kinetic energies within Hartree–Fock approximation that serve as input to Binary Encounter Bethe (BEB) model both ionization. Most targets investigated first time, apart from SF6, we compared our various experimental...

Electron impact scattering from C3F6O is studied in this work. The R-matrix method was used for the calculations of elastic, momentum transfer, and excitation cross sections. attachment section obtained through a parametric estimator based on outputs. Binary-Encounter-Bethe (BEB) computing ionization section. set transport studies using BOLSIG+ code, which two-term Boltzmann equation solver. present calculation performed steady-state Townsend experimental conditions E/N, covering range...

Abstract The spectroscopic constants of the ground ( ) and low-lying excited states Cl2CS, F2CS Cl2CO F2CO were studied using coupled-cluster equation-of-motion singles doubles (CCSD/EOM-CCSD) method. A comparison calculated results for Cl2CS with available experimental values shows that from CCSD/EOM-CCSD method are quite reliable. Many other four molecules provided in this work. It is shown fluorescence corresponding to S2→S1/S2→S0 transition also expected as well an already known...