Interaction of CO, CO, CSO, HO, NO, NO, NO, O, ONH, and SO gases onto BNNT(m,n)_x, (m = 3, 5, 7; n = 0, 3, 5, 7; x = 3-9).

Context: This research investigates two critical areas, providing valuable insights into the properties and interactions of boron nitride nanotubes (BNNTs). Initially, a variety of BNNT structures (BNNT(m,n)_x, where m = 3, 5, 7; n = 0, 3, 5, 7; x = 3-9) with different lengths and diameters are explored to understand their electronic properties. The study then examines the interactions between these nanotubes and several gases (CO, CO, CSO, HO, NO, NO, NO, O, ONH, and SO) to identify the most stable molecular configurations using the bee colony algorithm for global optimization.

Molecular simulation of Cu, Ag, and Au-decorated Si-doped graphene quantum dots (Si@QD) nanostructured as sensors for SO trapping.

In view of the numerous environmental hazards and health challenges linked to sulfur (iv) oxide (SO), an indirect greenhouse gas, and the resultant need to develop efficient gas nanosensor devices, this research had as its principal focus on the theoretical evaluation of the gas sensing potential of metals: Ag, Au and Cu functionalized silicon-doped quantum dots (Si@QD) for the detection and adsorption of SO gas investigated using the first-principles density functional theory (DFT) computation at the B3LYP-D3(BJ)/def2-SVP level of theory. Eight (8) possible adsorption modes: SO_O_Si@QD, SO_O_Ag_Si@QD, SO_O_Au_Si@QD, SO_O_Cu_Si@QD, SO_S_Si@QD, SO_S_Ag_Si@QD, SO_S_Au_Si@QD, and SO_S_Cu_Si@QD were considered based on SO interactions with the studied materials at the -S and -O sites of the SO molecule. The counterpoise correction (BSSE) showed that five of the eight interactions had favorable E values ranging from -0.

Exact solutions of [Formula: see text]-dependent Schrödinger equation with quantum pseudo-harmonic oscillator and its applications for the thermodynamic properties in normal and superstatistics.

The effects of the curvature parameters on the energy eigenvalues and thermodynamic properties of quantum pseudoharmonic oscillator are investigated within the framework of nonrelativistic quantum mechanics. By employing Nikiforov-Uvarov method, the energy spectra are obtained and used to study the ordinary statistics and q-deformed superstatistics as a function of temperature in the presence and absence of the curvature parameters. It is shown that the q-deformed supertatistics properties of the quantum pseudoharmonic oscillator reduce to the ordinary statistical properties in the absence of the deformation parameter.

Non-covalent interactions of cysteine onto C, CSi, and CGe: a DFT study.

The study of intermolecular interactions is of great importance. This study attempted to quantitatively examine the interactions between cysteine (CHNOS) and fullerene nanocages, C, in vacuum. As the frequent introduction of elements as impurities into the structure of nanomaterials can increase the intensity of intermolecular interactions, nanocages doped with silicon and germanium have also been studied as adsorbents, CSi and CGe.

Subsurface depth dependence of nitrogen doping in TiOanatase: a DFT study.

We report first-principles calculations of the structure and electronic structure of nitrogen-doped TiOanatase as a function of the dopant depth below the (101) surface. Specifically we evaluate the depth dependence of the formation energy for a few positions of the N impurity, considering for both substitutional and interstitial sites. We find a significant advantage of interstitial over substitutional positions, and a mild dependence of this formation energy on depth.

The adsorption of chlorofluoromethane on pristine, and Al- and Ga-doped boron nitride nanosheets: a DFT, NBO, and QTAIM study.

In the present investigation, the feasibility of detecting the chlorofluoromethane (CFM) gas molecule onto the outer surface of pristine single layer boron nitride nanosheet (BNNS), as well as its aluminum (Al)- and gallium (Ga)-doped structures, was carefully evaluated. For achieving this goal, a density functional theory level of study using the Perdew, Burke, and Ernzerhof exchange-correlation (PBEPBE) functional together with a 6-311G(d) basis set has been used. Subsequently, the B3LYP, CAM-B3LYP, wB97XD, and M062X functionals with a 6-311G(d) basis set were also employed to consider the single-point energies.

Algebraic-matrix calculation of vibrational levels of triatomic molecules.

We introduce an accurate and efficient algebraic technique for the computation of the vibrational spectra of triatomic molecules, of both linear and bent equilibrium geometry. The full three-dimensional potential energy surface (PES), which can be based on entirely ab initio data, is parametrized as a product Morse-cosine expansion, expressed in bond angle internal coordinates, and includes explicit interactions among the local modes. We describe the stretching degrees of freedom in the framework of a Morse-type expansion on a suitable algebraic basis, which provides exact analytical expressions for the elements of a sparse Hamiltonian matrix.