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.

Electronic properties and collision cross sections of AgOH (, = 1-4) aerosol ionic clusters.

Experimental evidence shows that hydroxylated metal ions are often produced during cluster synthesis by atmospheric pressure spark ablation. In this work, we predict the ground state equilibrium structures of AgOH clusters ( and = 1-4), which are readily produced when spark ablating Ag, using the coupled cluster with singles and doubles (CCSD) method. The stabilization energy of these clusters is calculated with respect to the dissociation channel having the lowest energy, by accounting perturbative triples corrections to the CCSD method.

Assessing the efficacy of aluminum metal clusters Al and Al in mitigating NO and SO pollutants: a DFT investigation.

The present investigation delves into the adverse environmental impact of atmospheric pollutant gases, specifically nitrogen dioxide (NO) and sulfur dioxide (SO), which necessitates the identification and implementation of effective control measures. The central objective of this study is to explore the eradication of these pollutants through the utilization of aluminum Al and Al metal clusters, distinguished by their unique properties. The comprehensive evaluation of gas/cluster interactions is undertaken employing density functional theory (DFT).

Increasing the Photovoltaic Power of the Organic Solar Cells by Structural Modification of the R-P2F-Based Materials.

Context: The present study aims to improve the performance of optoelectronics and photovoltaics by constructing an acceptor-donor-acceptor (A-D-A) molecule with a fullerene-free acceptor moiety. The study utilizes malononitrile and selenidazole derivatives to tailor the molecule for enhanced photovoltaic abilities. The study analyzes molecular properties and parameters like charge density, charge transport, UV absorption spectra, exciton binding energies, and electron density difference maps to determine the effectiveness of the tailored derivatives.

Adsorption of air pollutants onto silver and gold atomic clusters: DFT and PNO-LCCSD-F12 calculations.

We provide a comprehensive investigation of intermolecular interactions between atmospheric gaseous pollutants, including CH, CO, CO, NO, NO, SO, as well as HO and Ag ( = 1-22) or Au ( = 1-20) atomic clusters. The optimized geometries of all the systems investigated in our study were determined using density functional theory (DFT) with M06-2X functional and SDD basis set. The PNO-LCCSD-F12/SDD method was used for more accurate single-point energy calculations.

Gas-Phase Interaction of CO, CO, HS, NH, NO, NO, and SO with ZnO and Zn Atomic Clusters.

Atmospheric pollutants pose a high risk to human health, and therefore it is necessary to capture and preferably remove them from ambient air. In this work, we investigate the intermolecular interaction between the pollutants such as CO, CO, HS, NH, NO, NO, and SO gases with the Zn and ZnO atomic clusters, using the density functional theory (DFT) at the meta-hybrid functional TPSSh and LANl2Dz basis set. The adsorption energy of these gas molecules on the outer surfaces of both types of clusters has been calculated and found to have a negative value, indicating a strong molecular-cluster interaction.

Interaction of 5-Fluorouracil on the Surfaces of Pristine and Functionalized CaO Nanocages: An Intuition from DFT.

The utilization of nanostructured materials for several biomedical applications has tremendously increased over the last few decades owing to their nanosizes, porosity, large surface area, sensitivity, and efficiency as drug delivery systems. Thus, the incorporation of functionalized and pristine nanostructures for cancer therapy offers substantial prospects to curb the persistent problems of ineffective drug administration and delivery to target sites. The potential of pristine (CaO) and formyl (-CHO)- and amino (-NH)-functionalized (CaO-CHO and CaO-NH) derivatives as efficient nanocarriers for 5-fluorouracil (5FU) was studied at the B3LYP-GD3(BJ)/6-311++G(d,p) theoretical level in two electronic media (gas and solvent).

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.

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.