Electron Density Difference Research Articles

AIEE active J-aggregates of naphthalimide based fluorescent probe for detection of Nitrobenzene: Combined experimental and theoretical approaches for Non-covalent interaction analysis

A new naphthalimide-based fluorescent probe NS with exceptional J-aggregates based aggregation-induced emission enhancement (AIEE) properties was rationally synthesized through a single-step imidation reaction. Probe NS exhibited excellent AIEE properties in aqueous media through the formation of J-aggregates with remarkable red-shift. The AIEE active probe NS was used for selective and sensitive detection of nitrobenzene (NB) based on fluorescence quenching response. Formation of J-aggregates was assessed through fluorescence titration. These J-aggregates contributed significantly to produce favorable interaction between probe NS and NB. The highly selective fluorescence detection of NB was accredited to the adjustable smaller size of NB that can easily penetrate into interstitial spaces of probe molecules. Ability of sensor to detect NB in solid state was also accomplished through solid state fluorescence spectroscopy. Nature of interaction and sensitivity of probe NS for NB has also been investigated through 1H NMR titration and density functional theory (DFT) including non-covalent interaction (NCI), quantum theory of atom in molecule (QTAIM), electron density differences (EDD), frontier molecular orbitals (FMO) and density of states (DOS) analysis. Advantageously, probe exhibited colorimetric and vapor phase detection of NB. Moreover, probe was quite sensitive for the trace detection of NB in real samples.

Outstanding performance of transition-metal decorated BC3 nanotubes for high capacity CH4 storage

In this study, dispersion-corrected density functional theory calculations are utilized to examine the possibility of storing CH4 on BC3 nanotubes (BC3NTs) decorated with Sc or Y atoms. To assess metal binding, electronic characteristics, and CH4 adsorption capability, the adsorption energies, electron density difference maps, and charge-transfer values are obtained. According to our calculations, the (8,0) BC3NT functionalized with Sc and Y atoms has a maximum gravimetric density of 21.6 and 18.9 wt% for storing CH4 molecules, respectively. The modified van't Hoff equation is used to evaluate the temperature and pressure stability of CH4 adsorbed structures. The curvature effects have been found to play an important role in the CH4 adsorption on the functionalized BC3NTs, and the BC3NTs with a large curvature are likely more suitable for storing CH4 molecules. The results suggest Sc or Y functionalized BC3NTs can be regarded as novel materials for capturing and storing of CH4 molecules at ambient temperature and pressure.

Carbon quantum dots-doped g-C3N4 nanocomposites with enhanced piezoelectric catalytic performance

Construction of charge transfer channel is a feasible way to enhance efficiency in catalysis applications. In this study, hydrothermally synthesized carbon quantum dots (CQDs) were deposited on g-C3N4 nanosheets via the coprecipitation calcination method to couple the piezoelectrical nature of g-C3N4 with the prominent charge transfer capability of CQDs, resulting in enhanced piezo-catalytic performance of the CQDs/g-C3N4 nanocomposites. Specifically, a 92.5% methylene blue degradation rate was achieved after constant stirring of the methylene blue (MB) solution in the presence of 50 mg CQDs/g-C3N4 for 30 min. As evidenced by electron density difference, the enhanced generation of reactive oxygen species (ROS) as the main mechanism for dye degradation was due to the enhanced surface area and increased number of reactive sites along with the existence of charge transfer channel, which was responsible for the dye degradation. Coupling CQDs with g-C3N4 nanosheets provides a new strategy of the construction of carbon-based nanocomposites towards promising piezo-catalytic applications. It also provides a new perspective for wastewater treatment on the dark environment.

Theoretical study on adsorption and dissociation of Li3BO3 and LiBO2 molecules on Zr(0 0 0 1)

In this work, the geometric structure, the Mulliken population, the partial densities of states, and the electron density difference were used to study the adsorption characteristics and binding strength of Li3BO3 and LiBO2 on Zr matrix using the first principle approach of density functional theory (DFT). As a consequence, when the Li3BO3 and LiBO2 react on the Zr matrix, hybrid peaks form, and new bonds are formed between the surface molecules and the substrate. Meanwhile, the vertical molecule has a substantial impact on electron movement between adsorbs and the matrix. The interaction energy between two molecules and the Zr surface in turn is LiBO2 > Li3BO3, demonstrating that LiBO2 has the most influence on the Zr surface.

Theoretical investigation of the electronic absorption spectra of the glucosides

n-alkyl-1X-β-D-glucopyranosides (X = O, S) contain a glucosidic bond joining a glucose moiety and n-alkyl group. We have elucidated the optical properties of the O-/S-glucosidic bond of n-alkyl-β-D-glucopyranosides under aqueous solution by using time-dependent density functional theory (TD-DFT) on the base of the fully relaxed geometries of (model) compounds. For thio-glucopyranosides, a broadening absorption bands with the delocalizations of the sulfur lone pair electrons under UV light are predicted, which is in good agreement with the experimental observations. The main delocalization interaction is found to be the donation of the lone pair of the sulfur atom into σ* orbital of the C-Opyran bond that enhances the S-C-Opyran bond and efficiently raises the electron distribution of the glucose moiety, which is confirmed by the second-order perturbation NBO and electron density difference (EDD) analyses. Such n→σ* character is detected in X = O case either which, however, is basically excluded from any transitions. In addition, we have also investigated the derived X-C-Opyran (X = N(H), P(H)) bond. The n(N)→σ*(C-Opyran) electron donation is found to be less, although still main, delocalization interaction, while there is even no delocalization of n(P)→σ*(C-Opyran) character due to the distant from each other. The absorption characteristics of C-/Si-glucosidic bonds are also discussed.

Research on hydrogen adsorption characteristics of Pt decorated cup-stacked carbon nanotubes

A kind of new carbon-based material called cup-stacked carbon nanotubes decorated by Pt atom (CSCNTs-Pt) is analyzed to hydrogen adsorption by density functional theory (DFT). The electron density difference, partial density of states, and electrostatic potential are used to display hydrogen adsorption behaviors on CSCNTs-Pt substrate. The optimization results show that only one hydrogen molecule can be chemically adsorbed by the polarization effect of Pt and the others are physically lateralized by Kubas interaction where H H bond lengths of adsorbed hydrogen molecules are increased. Moreover, the hydrogen molecule near the end of the cone axis is hard to chemisorption due to curvature. Compared with planar graphene, single-wall carbon nanotubes, and nanocones, up to eight hydrogen molecules can be accommodated under the substrate because the ninth hydrogen molecule breaks original adsorption stability. With the increase of hydrogen molecules from one to eight, Pt electron transfer is promoted with enhanced orbital hybridization. • The Multiple H 2 adsorption behavior on CSCNTs decorated by Pt atoms is studied. • The CGL-Pt substrate can adsorb up to eight hydrogen molecules, and H H bond of all molecules are stretched. • Only one hydrogen molecule is chemically adsorbed by polarization., while others are physically lateralized by Kubas coordination. • The hydrogen molecule near the end of the cone axis is not prone to chemisorption due to the existence of curvature, and the chemisorbed hydrogen molecule on the CGL-Pt substrate is separated into two hydrogen atoms. • An increase in Hydrogen molecule numbers exacerbates Pt electron transfer.

Chemical cleaning of oxides on GaAs (0 0 1) surface: A theoretical research

In this study, solid–liquid interaction models of 40 % HF, 40 % HCl, 40 % H2SO4, H2O on Ga2O3 and As2O3 adsorbed GaAs (001) β2(2 × 4) surface were built, using mean square displacement (MSD) results calculated by molecular dynamics methods, the cleaning ability of three solutions and water on Ga2O3 and As2O3 was researched. The co-adsorption models of solution molecules and oxides on GaAs (001) β2(2 × 4) were constructed, and the chemical cleaning mechanism was studied through the first-principles method. Electron density difference was used to analyze the charge transferring between solution molecules and oxides adsorbed surface. Valence band maximum(VBM), conduction band minimum (CBM) of the surface, highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) of solution molecules and oxides were used to analyze the electron transfer mechanism. Mulliken bond population and bond length were used to analyze the desorbing ability of solution molecular.

Electrical Properties of Insulating Liquids Based on Molecular Properties Calculated by Density Functional Theory

For environmental and fire safety reasons, natural and synthetic ester insulating liquids are increasingly being investigated as alternatives to mineral insulating oils for electrical equipment applications. The three main types of insulating liquids exhibit different electrical properties due to obvious differences in molecular structure. To help clarify the reasons for the differences in insulating properties between different insulating oils, the ionization potentials (IPs) and electron affinities (EAs) of the main component molecules in the gas and liquid phases are based on molecular properties calculated by the density functional theory (DFT). In order to directly demonstrate the charge polarization effect induced by an electric field, we calculate the electron density differences ( <inline-formula xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink"> <tex-math notation="LaTeX">$\Delta \rho$ </tex-math></inline-formula> ) of typical molecular liquid-phase structures before and after applying 5.14, 51.4, 257, and 514 MV/cm electric fields, and plot the isosurface map of <inline-formula xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink"> <tex-math notation="LaTeX">$\Delta \rho $ </tex-math></inline-formula> and the corresponding charge displacement curve. The effects of different electric field intensities can be analyzed intuitively and quantitatively. By calculating the gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) of the primary molecules, the photoexcitation and electrical conductivity of three types of insulating liquids are analyzed. This study can help understand the mechanism of pre-breakdown discharge in the three main types of insulating liquids and the utility of various additives. Furthermore, it also provides a valuable reference of molecular level calculation and analysis results for the streamer generation mechanism of liquid dielectric and modification of ester insulating oil.

Atom-scale understanding the adsorption mechanism of uranyl in the interlayer of montmorillonite: Insight from DFT + U calculation

In this work, the adsorption mechanism of uranyl with varied water ligands (UO22+·xH2O; x = 3, 4 and 5) in the interlayer of montmorillonite (MMT) was studied theoretically based on the first-principles DFT + U calculation. The adsorption energy, adsorption geometry configuration and electronic properties (PDOS, electron density difference, Bader charge, ELF) of MMT-UO22+·xH2O systems were investigated systematically. It was found that UO22+·5H2O and UO22+·3H2O are more likely adsorbed above OM (the bridging oxygen on the six-membered ring of SiO4 tetrahedra sheet, signed as T site) and UO22+·4H2O is preferentially adsorbed between OM atoms (signed as B site). DFT + U calculations showed that the migration of uranyl in the interlayer of MMT could be inhibited by forming hydrogen bonds through OM and water ligands. In addition, with the decrease of water ligands, the positive charge of UO22+ increases and UO22+ is directly exposed to the internal surface of MMT. Resultantly, the U atom in UO22+ can form weak chemical bond with OM, thus blocking the migration of UO22+. In summary, this work can provide insights into the adsorption of uranyl in the interlayer of MMT at the microscopic atom-scale, which contributes to understanding the experimentally based internal surface complexation model.

Comparison of electron density measurements from CSES and Swarm satellites with GNSS ionospheric tomography data

Electron density measurements obtained from China Seismo‐Electromagnetic Satellite (CSES) and Swarm-B can play an increasingly important role in the study of ionosphere above F2 peak height. This study presented a comprehensive comparison of electron density products obtained from Langmuir probe mounted on CSES and Swarm-B with ionospheric tomography for a whole year period of 2019. CSES was fully compared with Swarm-B on a global scale, including both absolute and relative differences, and a new index called NFI was developed to better quantify the similarity between two latitudinal profiles of electron density. CSES and Swarm-B were then compared with tomography respectively in four regions, roughly located in America, Europe, Australia and China. Results indicated that CSES data are consistent with Swarm-B, as NFI values exceed 0.6 for most of the analyses. Tomography and Swarm-B were found to have a good agreement as their biases are less than 0.2 × 105 el/cm3 in general. For the comparison between CSES and tomography, the bias increased to around 0.6 × 105 el/cm3 but the standard deviation changed slightly, validating the underestimation of electron density by CSES. The spatiotemporal comparisons of CSES and Swarm-B with tomography showed that: 1) the differences in electron density were relatively low in middle latitudes and increased rapidly in the regions of equatorial ionization anomaly; 2) Swarm-B has a better consistent with tomography than CSES, but both are capable of detecting ionosphere anomalies such as midlatitude arcs; and 3) CSES and Swarm-B both can capture the seasonal changes of electron density, while their values are basically smaller than those from tomography in Spring and Summer months.

Ru tailored hydrous cobalt phosphate as a rational approach for high-performance alkaline oxygen evolution reaction

The water splitting is an appealing approach to fulfil the demand of energy without any global concerns. The oxygen evolution reaction is one of way to achieve unlimited energy from water but the low stability, high energy required to drive the reaction (overpotential), complicated and unscalable synthesis method of expensive catalysis restricts its real time implementation into modern society. Herein this report, we suggested Ru-tailored hydrous cobalt phosphate and its concentration effect as a dopant to improve the catalytic properties. Electrocatalytic properties were studied via linear sweep voltammetry, chrono-potentiometric studies at a 10 mA/cm2 for 20 h, electrochemical active surface area, turnover frequency, and Tafel slope. Cobalt phosphate showed the connected-nanorods morphology, which is further tunned by increasing Ru-doping concentration, achieving various features from agglomerated nanorods sensitized with uniform nanoparticles on the micro-flower shapes consisting of interconnected nanorods sensitized with nanoparticles. The good electrocatalytic OER performance of 5% Ru-doped hydrous cobalt phosphate was achieved, exhibiting low overpotential up to 310 mV (vs. RHE) at 10 mA/cm2 besides a small Tafel slope of 62 mV/dec in 1 M KOH. As well, stable O2 evolution for a period of 20 h was shown. DFT calculation reveals that the Ru can increase electrical conductivity and promote OER activity, observed from Bader charge analysis, electron density difference, and OER Gibbs free energy. The EIS plot, ECSA, and TOF estimation disclose that the increased electrical conductivity, the improved ECSA, and the high intrinsic activity are together responsible for the good OER activity for 5%Ru–CoPO.

A DFT Based Approach to Sense the SF6 Decomposed Gases Using Ni-doped WS2 Monolayer

In this paper, we investigated Ni-doped WS2 (Ni@WS2) to detect the H2S, SO2, SOF2, and SO2F2 gases, which are also decomposition gases of SF6 (sulphur hexafluoride). Hence, Electron Difference density, adsorption length and energy, band structure (B.S.), charge transfer, and density of states (DOS) are detailed and studied in depth. The adsorption energy of SF6 decomposition gases i.e. H2S, SO2, SOF2, SO2F2 on Ni@WS2 are found to be −1.3, −1.46, −1.64, and −1.8 eV, respectively, which is superior as compared to other materials. It has been observed through the band structure analysis that after adsorption of SF6 decomposed gas on Ni modified WS2 bandgap reduces, and as a result, conductivity also changes. The dip in bandgap after adsorption of H2S, SO2, SOF2, and SO2F2 on Ni decorated WS2 can be arranged as Ni@WS2@SO2F2> Ni@WS2@SOF2> Ni@WS2@H2S > Ni@WS2@SO2. In brief, these investigations are very efficacious for detecting H2S, SO2, SOF2, and SO2F2 gases, by Ni-doped WS2 monolayer.

Effects of Vacancy Defects on Electrical and Optical Properties of ZnO/WSe2 Heterostructure: First-Principles Study

In this work, based on the first principles calculation of density functional theory (DFT), we studied the band structure changes of monolayer ZnO and ZnO/WSe2 before and after vacancy generation, and systematically studied the vacancy formation energy, band structure, density of states, electronic density difference and optical properties of ZnO/WSe2 heterostructure before and after vacancy generation. The results show that the band structures of ZnO, WSe2, and ZnO/WSe2 heterostructure are changed after the formation of Zn, O, W, and Se vacancies. The bandgap of the ZnO/WSe2 heterostructure can be effectively controlled, the transition from direct to indirect bandgap semiconductor will occur, and the heterostructure will show metallic properties. The optical properties of heterostructure have also changed significantly, and the absorption capacity of heterostructure to infrared light has been greatly increased with red shift and blue shift respectively. The generation of vacancy changes the electrical and optical properties of ZnO/WSe2 heterostructure, which provides a feasible strategy for adjusting the photoelectric properties of two-dimensional optoelectronic nano devices and has good potential and broad application prospects.

Investigation and design of efficient intramolecular charge transfer dyes with DBTP-based dual-electron-donor structure

In this work, three recently synthesized D1-D2-π-A type dyes (DB-1/2/3) were regarded as the primary dyes and were theoretically investigated in the context of dye-sensitized solar cells (DSSCs). For each dye, a di (1-benzothieno)[3,2-b:2′,3′-d]pyrrole (DBTP) group (electron donor D2) functions as a dual-electron-donor together with another electron donor (D1). Through density functional theory and time-dependent density functional theory calculations, the ground-state information and the excited-state information was obtained to build structure-property connection for the dyes. In particular, the intramolecular charge transfer capacity was emphatically studied from multiple angles (via absorption spectra, frontier molecular orbitals, electron density difference, etc.). Some key parameters that affect the short-circuit current and the open-circuit voltage of DSSCs were calculated and compared. Finally, based on the primary dyes, four new D1-DBTP-π-A type dyes (D1/2/3/4) were designed with the aim of improving the performances of these type dyes. Our research theoretically explains why DB-1 characterized by a triphenylamine unit as D1 preforms better than the other two primary dyes experimentally. Furthermore, it is predicted that due to the best light-harvesting ability, the designed dye D4 with a coumarin unit as D1 is expected to surpass DB-1 and become the most promising and potential for DSSCs among all the dyes in this work.

A density functional theory study of thiophene and pyridine adsorption on Pt/Rh-doped Cu (100) surface

The adsorption of pyridine and thiophene molecules on clean, doped Rh-Cu (100) and Pt-Cu (100) surfaces was investigated using density functional theory calculations including van der Waals interactions (optB86b-vdW). Various Rh-Cu and Pt-Cu slabs, in which the Cu surface atoms are substituted by a monomer, dimer, and tetramer, were tested by adsorbing pyridine and thiophene molecules. The adsorption properties of these systems were examined regarding their adsorption energy, adsorption heights, electron density difference (EDD), and density of states (DOS). Our results indicate that, for the thiophene molecule, the adsorption energy was increased from 0.98 to 3.55 eV after alloying the Cu surface with an Rh tetramer. Concerning the adsorption of pyridine, the adsorption energy is increased from 0.96 to 3.06 eV after substituting the Cu atoms with an Rh tetramer. Therefore, the Rh-Cu (100) doped surface was found to be more suitable for the adsorption of thiophene and pyridine in comparison with the clean surface. Bader charge analysis shows that the charge transfer was from surface atoms to the thiophene molecule for all systems except the case of the adsorption on the Pt4-Cu (100) surface. However, concerning the adsorption of pyridine on doped surfaces, all charge transfers are moved from the surface to the molecule and attained 0.34 electron charge when the Cu atoms are substituted by Rh dimer. Furthermore, the electron density difference (EDD) calculations for doped surfaces display a charge accumulation on the thiophene molecule. The EDD confirmed the results of the charge transfer obtained for the pure and doped Cu (100) surface with Pt tetramer and Rh tetramers. The results of PDOS of four metal atoms in the top layer making a 4-fold hollow site indicate an upshift of the d orbitals, which can explain the redistribution of charge between the surface and both molecules.

Low-grade sepiolite with low loading of Na/La salts for simultaneous removal of ammonia and phosphate from wastewater

Efficient treatment of wastewater is of paramount importance for protecting the ecosystem. In this work, we prepared a low-grade sepiolite with low Na/La salt loadings (Na/La-Sep) and employed it for the simultaneous removal of ammonia (N) and phosphate (P) species in the wastewater. The key factors influencing the nutrient removal efficiency of Na/La-Sep, such as the concentration of the La/Na salt solution, the co-existing ion type, and surface zero charges, were investigated. Na/La-Sep exhibits excellent N and P adsorption capability and reduced the N and P concentrations in the spiked and real-world wastewaters to below the allowable N and P discharge limits. Due to the extraordinarily low cost of low-grade sepiolite and the low loading of Na/La salts, Na/La-Sep has a substantially lower cost when compared to other reported clay mineral adsorbents. Furthermore, the N and P removal mechanisms by Na/La-Sep were unraveled by combining the kinetic studies, the molecular dynamics (MD) simulation, and the electron density difference. The present findings might shed light on a new way to develop cost-efficient and high-efficiency adsorbents for alleviating eutrophication and deepen the understanding of N and P removal at a molecular level.

Alkaline earth metals (Be, Mg, Ca) doped hexamine complexant with enhanced electronic and nonlinear optical properties.

Organic complexant hexamine (hexamethylenetetramine, HMTA) is doped with alkaline earth (AE) metals, and new complexes are designed systematically to explore their nonlinear optical (NLO) properties by carrying out DFT calculations. Optimization of afresh designed geometries has shown their sufficient thermodynamic stability. Moreover, the energy band gap of pure HMTA is 10.62eV which is reduced up to 2.63eV for our doped complexes. This shows that alkaline earth metals are effective in enhancing the electronic properties of a system. Time-dependent DFT calculations are achieved, and results show that higher absorption maxima (λmax) along with small transition energies (ΔE) have significantly increased the hyperpolarizability (β0) values (21,338-220,585 au). This higher hyperpolarizability is an elementary prerequisite for improved NLO response of a material. Transition density matrix (TDM) analysis, density of states (DOS) analysis, and electron density difference map (EDDM) studies are executed to get information about electronic distribution, crucial transitions, and electron transfer properties. As a result of these findings, it can be concluded that alkaline earth metal-doped HMTA might be a competitor for NLO materials with remarkable optical and electronic properties and better future applications in the field of optoelectronics.

Theoretical investigation on interactions between N-methylpyrrolidone-FeCl3 and components in model oil: The role of S-Fe coordination in thiophene removal

Metal-based coordinated ionic liquids (ILs) have drawn wide attention due to their high sulfide selectivity and desulfurization rate on extractive desulfurization (EDS). Here, a systematical investigation on the interactions between N-methylpyrrolidone-FeCl3 (NMP-FeCl3) and thiophene (TH) in the presence of model oil consisting of 1-octene (OCT), toluene (TOL), cyclohexane (CHA) and cyclohexene (CHE) was carried out using density functional theory (DFT). Three stable structures of NMP-FeCl3-TH complexes at room temperature (298 K) were taken into consideration to compare different interactions between NMP-FeCl3 and TH. The interactions were analyzed using natural bond orbital, atoms in molecules theory, independent gradient model based on Hirshfeld partition, frontier molecular orbital theory and electron density difference. Results show that π-π stacking interactions, hydrogen bonds, CH···π interactions and S-Fe coordination exist in the complexes of NMP-FeCl3 and TH/OCT/TOL/CHA/CHE. The coordination of lone-pair electrons in S atom and empty orbital in Fe atom is the strongest interactions among all complexes, and thus is demonstrated as the predominant desulfurization mechanism of NMP-FeCl3 IL extracting TH from fuel oils.

MOFFeCo/B-CN composites achieve efficient degradation of antibiotics in a non-homogeneous concurrent photocatalytic-persulfate activation system

We synthesized an MFeCoB0.4CNx% (MOF-Fe/Co nanosheets/boron-doped g-C3N4) composite catalyst for enhancing the concurrent photocatalytic-persulfate activation (CPPA) system and achieved efficient degradation of antibiotics. The role of MOF-Fe/Co is to activate persulfate, while boron-doped g-C3N4 can generate photogenerated electrons for the reduction of Co3+/Fe3+ to enhance the regeneration of the active center. The rate constant for Tetracycline degradation by the CPPA system was 4.74 and 7.54 times higher than the photocatalytic and persulfate-activated systems, respectively. This composite was shown to be practical and economically viable for antibiotic degradation. The degradation behavior was explored based on experiments, and molecular orbitals and Fukui functions were obtained by density functional theory calculations. Mechanisms were investigated using reactive oxygen species trapping studies and electron spin resonance, and the process was explained in terms of the charge population and electron density difference of MOF-Fe/Co nanosheets. The CPPA system is an ecologically benign technology for removing antibiotic-related risks to the environment and human health.

M-cymene and m-xylene adsorption studies on hex-star arsenene nanosheets – a DFT investigation

The monitoring of toxic vapours such as M-cymene and m-xylene from industries is a significant task using a solid-state chemical sensor. We report the structurally stable hex-star arsenene sheets (hex-star AsNS) as a base material to perceive the presence of M-cymene and m-xylene molecules. Initially, we examined the formation energy of hex-star AsNS and ensured the geometric stability. Besides, hex-star AsNS possesses an energy band gap of 1.033 eV indicating the semiconductor state. We explored the changes in the band structure and PDOS (projected density of states) spectrum of hex-star AsNS upon adsorption of M-cymene and m-xylene molecules. Also, concerning charge transfer and electron density difference studies, the electronic properties of hex-star AsNS are reconnoitered. The adsorption energy upon M-cymene and m-xylene adsorption show the physisorption of target molecules on hex-star AsNS. The outcome reveals the hex-star AsNS as an emerging material for the detection of M-cymene and m-xylene molecules.