Stable Geometry Research Articles

Effect on structural, electronic and optical properties of mixed functionalized two dimensional Sc2CTxT’1-x MXenes: A DFT study

MXenes, two dimensional (2D) materials are widely used in various applications such as optoelectronics, energy storage, sensors, supercapactiors and electromagnetic shielding due to their suitable physical characteristics. Previous studies have indicated that the physical properties of MXenes are dependent on surface terminations and by controlling them their properties may be tuned and controlled. In this work after determining the stable geometry, the effect of mix functionalization on the structural, electronic and optical properties of bare Sc2C MXene and mixed functionalized Sc2CTxT’1-x MXenes by using density functional theory (DFT) is investigated. All compositions of mixed functionalized Sc2CTxT’1-x MXenes such as Sc2COH, Sc2CO0·25OH0.75, Sc2CO0·5OH0.5, Sc2CO0·75OH0.5 and Sc2CO MXenes have shown band gap and showed semiconductor behavior as compared to bare Sc2C MXene. Furthermore, the effect of mix functionalization on optical properties such as absorption, dielectric function, refractive index, conductivity and loss function has also been calculated.

Machine-learning structural reconstructions for accelerated point defect calculations

Defects dictate the properties of many functional materials. To understand the behaviour of defects and their impact on physical properties, it is necessary to identify the most stable defect geometries. However, global structure searching is computationally challenging for high-throughput defect studies or materials with complex defect landscapes, like alloys or disordered solids. Here, we tackle this limitation by harnessing a machine-learning surrogate model to qualitatively explore the structural landscape of neutral point defects. By learning defect motifs in a family of related metal chalcogenide and mixed anion crystals, the model successfully predicts favourable reconstructions for unseen defects in unseen compositions for 90% of cases, thereby reducing the number of first-principles calculations by 73%. Using CdSexTe1−x alloys as an exemplar, we train a model on the end member compositions and apply it to find the stable geometries of all inequivalent vacancies for a range of mixing concentrations, thus enabling more accurate and faster defect studies for configurationally complex systems.

Unveiling the Intermolecular Interactions between Drug 5-Fluorouracil and Watson-Crick/Hoogsteen Base Pairs: A Computational Analysis.

The adsorption of 5-fluorouracil (5FU) on Watson-Crick (WC) base pairs and Hoogsteen (HT) base pairs has been studied using the dispersion-corrected density functional theory (DFT). The adsorption, binding energy, and thermochemistry for the drug 5FU on the WC and HT base pairs were determined. The most stable geometries were near planar geometry, and 5FU has a higher preference for WC than HT base pairs. The adsorption energies of 5FU on nucleobase pairs are consistently higher than pristine nucleobase pairs, indicating that nucleobase pair cleavage is less likely during the adsorption of the 5FU drug. The enthalpy change for the formation of 5FU-DNA base pairs is higher than that for the formation of 5FU-nucleobases and is enthalpy-driven. The E gap of AT base pairs is higher, suggesting that their chemical reactivity toward further reaction would be less than that of GC base pairs. The electron density difference (EDD) analysis shows a significant decrease in electron density in aromatic regions on the purine bases (adenine/guanine) compared to the pyrimidine bases. The MESP diagram of the stable 5FU-nucleobase pair complexes shows a directional interaction, with the positive regions in a molecule interacting with the negative region of other molecules. The atoms in molecule analysis show that the ρ(r) values of C=O···H-N are higher than those of N···H/N-H···O. The N···H intermolecular bonds between the base pair/drug and nucleobases are weak, closed shell interactions and are electrostatic in nature. The noncovalent interaction analysis shows that several new spikes are engendered along with an increase in their strength, which indicates that the H-bonding interactions are stronger and play a dominant role in stabilizing the complexes. Energy decomposition analysis shows that the drug-nucleobase pair complex has a marginal increase in the electrostatic contributions compared to nucleobase pair complexes.

The Far-Infrared Spectrum of Methoxymethanol (CH3-O-CH2OH): A Theoretical Study.

Methoxymethanol (CH3OCH2OH), an oxygenated volatile organic compound of low stability detected in the interstellar medium, represents an example of nonrigid organic molecules showing various interacting and inseparable large-amplitude motions. The species discloses a relevant coupling among torsional modes, strong enough to prevent complete assignments using effective Hamiltonians of reduced dimensionality. Theoretical models for rotational spectroscopy can improve if they treat three vibrational coordinates together. In this paper, the nonrigid properties and the far-infrared region are analyzed using highly correlated ab initio methods and a three-dimensional vibrational model. The molecule displays two gauche-gauche (CGcg and CGcg') and one trans-gauche (Tcg) conformers, whose relative energies are very small (CGcg/CGcg'/Tcg = 0.0:641.5:792.7 cm-1). The minima are separated by relatively low barriers (1200-1500 cm-1), and the corresponding methyl torsional barriers V 3 are estimated to be 595.7, 829.0, and 683.7 cm-1, respectively. The ground vibrational state rotational constants of the most stable geometry have been computed to be A 0 = 17233.99 MHz, B 0 = 5572.58 MHz, and C 0 = 4815.55 MHz, at ΔA 0 = -3.96 MHz, ΔB 0 = 4.76 MHz, and ΔC 0 = 2.51 MHz from previous experimental data. Low-energy levels and their tunneling splittings are determined variationally up to 700 cm-1. The A/E splitting of the ground vibrational state was computed to be 0.003 cm-1, as was expected given the methyl torsional barrier (∼600 cm-1). The fundamental levels (100), (010), and (001) are predicted at 132.133 and 132.086 cm-1 (methyl torsion), 186.507 and 186.467 cm-1 (O-CH3 torsion), and 371.925 and 371.950 cm-1 (OH torsion), respectively.

Structures and hydrogen bonds of -SO3H functionalized acid ionic liquids

Brønsted acidic ionic liquids (BAILs) are clean and versatile replacements for traditional homogeneous acid catalysts and have attracted much attention as efficient catalysts for the synthesis of valuable chemicals. It’s critically important to understand the structural properties of BAILs from the molecular level. In this work, we studied a series of −SO3H functionalized acidic ionic liquids by density functional theory (DFT) calculations, and the most stable geometries were obtained by global semiempirical quantum mechanical search. The most stable structures of cations are formed when more intramolecular H-bonds exist. For BAILs clusters, intramolecular and intermolecular H-bonds coexist and play a critical role in the stability of the system. The interaction energy decreases with increasing alkyl chain length. When the alkyl chain was replaced by −SO3H groups, the interaction energy increased due to more H-bonds formed with the anions. The quasi-3D network is formed in the BAILs clusters and the electrostatic interaction plays a critical role in stabilizing the ion clusters. This work helps to understand the microcosmic interactions of BAILs in-depth and design them in a “task-specific” way.

Directed Instability as a Mechanism for Fabricating Multistable Twisting Microstructure

Herein, The study of multistable structures, particularly those that can twist, has attracted significant attention in recent years. This ability to transition between multiple stable geometries of these structures paves the way for advances in diverse applications, such as morphing structures and robot actuation mechanisms. Conventional methods of designing and fabricating these structures often involve complex and resource‐intensive fabrication processes, which restrict their widespread adoption and limit their miniaturization. Here, we present a novel inflatable multistable twisting structure, based on helical folds of an elastic tube. Our fabrication approach utilizes directed mechanical instability as a method for a rapid fabrication, which is readily implemented at various length scales. We developed a theoretical model for the deformation of the bistable helical elements comprising the twisting structure, and compared the theoretical results to the experimental data. Furthermore, we demonstrate our fabrication methodology using a variety of polymers, including medical grade polymers, as well as various inner radii ranging from 5 mm to 44 μm and thicknesses of the tubes’ walls ranging from 250 μm to 19 μm.

First-principles screening of optoelectronics and thermoelectric response of XAcTe2 (X=K, Rb) full Heusler alloys: mBJ+SOC effect

Structural geometry, Electronic, optical, and thermoelectric attributes of XAcTe2 (X=K,Rb) full Heuser alloys were investigated theoretically via density functional theory (DFT). Structural optimization yielded optimized lattice parameters along with obtained negative formation energies (Ef) revealed the thermodynamically stable cubic geometries of alloys under investigation. For both alloys, the computed electronic band dispersions exhibit semiconductor behavior with a direct band gap. The band gap value of KAcTe2 is 1.59 eV, and 1.66 eV for RbAcTe2. The analysis of optical response shows maximum absorption α (ω) in the ultraviolet (UV) region, validating their quality for photovoltaic devices. The investigation of thermoelectric characteristics showed that both alloys display higher electrical conductivities and lower thermal conductivities.

Transition Metal (Co, V, W, Zr) Single-Atom Decorated Biphenylene for Enhancing the Sensing Performance of SF6 Decomposition Molecules.

The highly sensitive gas sensors used to monitor the decomposition of toxic gases in the dielectric materials of electrical equipment are vital in preventing safety problems arising from corrosion of the equipment. Recently, biphenylene (BPN) has been prepared through surface interpolymer hydrofluorination (HF zipper) reaction, whereas potential gas-sensitive devices based on the BPN monolayer have lacked in-depth investigation. The stable geometries, adsorption energies, interlayer distances, and charge transfers of small molecules of toxic gases (H2S, SO2, SOF2, SO2F2) produced by SF6 chalcogenide molecules of decomposition adsorbed on the original BPN monolayer are systematically researched by using nonequilibrium Green's function methods and density functional theory. The results indicated that all small molecules adsorbed on the BPN monolayer are physisorbed, while the type of adsorption turned from physisorption to chemisorption when BPN carried out adsorption with adsorbing a transition metal atom (TMA). In addition, the characteristics of current-voltage (I-V) curves of H2S and SO2 based on the TMA-BPN gas sensors revealed that the currents in BPN-based gas sensors displayed an obvious anisotropy, and the currents in the zigzag direction are larger than that in the armchair orientation regardless of the molecular adsorption cases. Moreover, the difference of currents for TMA-decorated BPN sensors changed more remarkably before and after the adsorption of H2S and SO2 in the zigzag direction. This work offers insights into the design of gas-sensitive devices through the adsorption of small molecules on the TMA-decorated BPN monolayer.

Fixed-bed adsorption of pesticide agricultural waste using cross-linked adsorptive hydrogel composite beads.

Adsorption column blockage due to solid adsorbent material is prevalent in laboratory-scale applications. Creating composite materials with stable geometries offers a viable solution. By crafting hydrogel beads using sodium alginate (Alg) and a bio-source like activated carbon (RMCA-P), it becomes possible to effectively eliminate agricultural pollutants, including the pesticide 2,4-D, from aqueous solutions. To evaluate the performance of these beads, a range of structural and textural analyses such as DRX, FTIR, SEM/EDX, BET, Zeta potential, Boehm titration, and iodine number were employed. Moreover, the study found that optimizing certain parameters greatly enhanced adsorption column efficiency. Specifically, increasing the bed height while reducing the flow rate of the adsorbate and the initial concentration in the inlet proved beneficial. The column demonstrated peak performance at a flow rate of 0.5 mL/min, a bed height of 35 cm, and an inlet adsorbate concentration of 50 mg/L. Under these conditions, the highest recorded removal rate for 2,4-D was 95.49%, which was subsequently confirmed experimentally at 95.05%. Both the Thomas and Yoon-Nelson models exhibited a good fit with the breakthrough curves. After undergoing three cycles of reuse, the RMCA-P/Alg hydrogel composite maintained a 2,4-D removal percentage of 74.21%. Notably, the RMCA-P/Alg beads exhibited effective removal of 2,4-D from herbicidal field waters in a continuous operational mode.

Ordering self-assembly structures via N[sbnd]H⋯S and Br⋯S interactions in (E)-2-(4-bromobenzylidene)hydrazinecarbothioamide : Insights from crystallographic and computational study

In this research paper, the compound (E)-2-(4-bromobenzylidene)hydrazinecarbothioamide (NC2) was synthesized and characterized by spectroscopic techniques and crystal structure was elucidated using single crystal X-ray diffraction method. The Hirshfeld surface analysis revealed the relative contributions of different intermolecular interactions to crystal packing, while the 2D fingerprint plots provided a visual representation of the intermolecular interactions via the surface area corresponding to each type of interaction. The findings revealed that the crystal packing of the molecule is mostly determined by H…H, C-Br…S and NH…S interactions. We investigated the structural and electronic properties of the compound NC2 using density functional theory (DFT). The optimized geometry, total energy, HOMO-LUMO gap, and vibrational spectra were calculated at the ωB97X/6–311+G(d,p) level of theory. The calculated results showed that the molecule has a stable geometry with a trans-conformation. The HOMO-LUMO gap of 3.813 eV indicates that the molecule has moderate stability. The nature of noncovalent interactions are investigated using the methods reduced density gradient (RDG) and topology analysis like quantum theory of atoms in molecules (QTAIM) proposed by Bader et al. The compound NC2 is found to adhere to the Lipinski's rule of five and exhibit good pharmacokinetic properties.

Structural and Electronic Insights into 1-Ethyl-3-Methylimidazolium Bis(fluorosulfonyl)imide Ion Pair Conformers: Ab Initio DFT Study.

An understanding of the nature of molecular interactions among the ion pairs of 1-ethyl-3-methylimidazolium bis(fluorosulfonyl)imide [EMI[FSI]] can offer a starting point and significant insight into the more dynamic and multiple interactions within the bulk liquid state. In this context, close inspection of ion pair conformers can offer insight into the effects in bulk [EMI][FSI] liquid. The current work, therefore, gives a detailed analysis of the [EMI][FSI] ion pair conformers through analysis of the interaction energies, stabilization energies, and natural orbital of the ion pair conformers. The structures of the cations, anions, and cation-anion ion pairs of the conformers are optimized systematically by the ωB97X-D method with the DGDZVP basis sets, considering both the empirical dispersion corrections and the presence of a polar solvent, and the most stable geometries are obtained. The [FSI]- anions, unlike [TFSI]- anions, exist at the top position with respect to imidazolium rings. The presence of out-of-plane interactions between the [EMI]+ and [FSI]- ions is in good agreement with the stronger interactions of the [FSI]- anions with alkyl group hydrogens. The presence of out-of-plane conformers could also be related to the interaction of the anion with the π clouds of the [EMI]+ ring. In the [EMI]+ cation, the aromatic ring is π-acidic due to the presence of a positive charge in the N1-C1-N2 ring, which leads to the presence of [FSI]- anion donor [EMI]+ π-acceptor type interactions. The [EMI]+ cation and [FSI]- anions tend to form multiple σ* and π* interactions but reduce the strength of the individual contributions from a potential (linear) maximum. For the ion pair [EMI][FSI], the absolute value of the interaction energies is lower than the normal hydrogen bond energy (50 kJ/mol), which indicates that there is a very weak electrostatic interaction between the [EMI]+ cations and [FSI]- anions. The weaker attraction between the [EMI]+ and [FSI]- ions is suggested to contribute to the larger diffusion coefficients of the ions.

Weakly bound complexes of 1,2,3-triazole with nitrogen and carbon dioxide isolated in solid argon: A combined FT-IR matrix isolation and theoretical investigation

Matrix isolation FT-IR spectroscopy was combined with quantum-chemical calculations in order to characterize complexes of 1,2,3-triazole (3TR) with nitrogen and carbon dioxide. Geometries of the possible 1:1 and 1:2 complexes, as well as 3TR dimers, were optimized at the DFT (B3LYP-D3) level of theory with the 6–311++G(3df,3pd) basis set. Six different 3TR⋯N2 structures of the 1:1 stoichiometry were optimized which are characterized by weak hydrogen bonds (N-H⋯N and C-H⋯N) and/or Van der Waals type interactions (N⋯C, N⋯N, N⋯π). Two the most stable geometries, both containing a N-H⋯N bridge, were identified experimentally in solid argon. As for 3TR⋯CO2 complexes, out of two minima located on the potential energy surface, only one with a strongly bent N-H⋯O hydrogen bond was detected in the matrix after deposition. In both cases, only annealing experiments at 32 K resulted in the formation of small amounts of 1:2 structures.

Synthesis of Novel [{(2-Amino-5-Nitro-N-[(E)-Thiophen-2-yl-Methylidene]Aniline-κ3N1:N4:S)(Sulphato-κ2O1:O3)}Zinc(II)] Complex with Physico-Chemical and Biological Perspective Exploration: A Combined Experimental and Computational Studies.

A novel metal complex was synthesized using freshly prepared 2-Amino-5-nitro-N-[(E)-thiophen-2-yl-methylidene]aniline ligand with Zn (II) sulphate heptahydrate in a 1:1 molar ratio. The ligand and the complex were characterized using different spectroscopic techniques, and the complex was assigned a distorted square pyramidal geometry. Additionally, DNA binding assays and antibacterial activity were used to assess the biological perspectives for the synthesized complex, including the ligand and complex which was further confirmed by molecular docking. Fluorescence Spectroscopy, viscosity measurement, and adsorption measurement were used to investigate the interaction of the Zn (II) complex with CT-DNA. A comparativein vitroantibacterial activity study againstEscherichia coli, Klebsiella pneumoniae,Bacillus subtilis,andStaphylococcus aureusstrains were studied with free ligand and Zn (II) metal complex. The stable geometry of the complex was additionally established through computational simulation utilizing density functional theory, which was followed by the calculation of several electronic properties. The ADMET characteristics of the complex and ligand were also assessed using ADMET analysis. The in-silico ADMET properties pointed to a significant drug-likeness feature in the synthesized compounds, based on the Lipinski criteria.

Pressure Induced Alteration and Stabilization of Intermolecular Stacking in Square-planar Osmium tetracarbonyl.

Osmium carbonyls are well known to form stable 18-electron complexes like Os(CO)5 , Os2 (CO)9 and Os3 (CO)12 having both bridging and terminal carbonyls. For osmium tetra-carbonyl, Os(CO)4 solid-state packing significantly alters the ground-state structure. The gas-phase stable see-saw geometry converts to a square-planar structure in solid state. Highly efficient intermolecular stacking between Os(CO)4 units assists this transformation. Each Os(CO)4 molecule is stacked in a staggered orientation with respect to each other. Pressure induces a [Xe]4f14 5d6 6s2 (S=2)→[Xe]4f14 5d8 (S=0) electronic transition in osmium stabilize a square planar osmium tetra-carbonyl. Under the influence of isotropic pressure, the molecules not only come closer to each other but their relative orientations also get significantly altered. Calculations show that at P=1 GPa and above, the eclipsed orientation for the intermolecular stacking gets preferred over the staggered form. The staggered→eclipsed intermolecular stacking orientation under pressure is shown to be controlled by London dispersion interactions.

Thermodynamic properties calculations of Cu‐based species

AbstractThis work focuses on the thermodynamic property calculations of seven copper‐based species, namely copper, copper oxide, copper hydroxide, copper nitrate, and copper hydroxide nitrate. The structures of these species were optimized to achieve stable geometries. The density functional theory (DFT) calculations were employed to obtain various thermodynamic properties such as entropy, enthalpy, Gibbs free energy, and heat capacity at constant pressure. A comparative investigation was performed on the temperature‐dependent behavior of key thermodynamic parameters. Species characterized by a higher quantity of atoms tend to demonstrate elevated thermodynamic properties. Copper and copper hydroxide nitrate had higher thermodynamic values than their oxides and other counterparts. It should be noted that the thermodynamic properties of copper hydroxide nitrate were newly computed, and the results showed that the thermodynamic values of the compound structure were higher than their crystalline counterparts. Moreover, due to the large structure size and solid phase, these thermodynamic values exhibited discrepancies with previously calculated computational and experimental values. The thermodynamic property values that depended on temperature were transformed into NASA 7‐Coefficient polynomials parameterization. The newly determined thermodynamic data and polynomials provide valuable insights into the thermodynamic behavior of copper‐based species. It will help better understand their surface sites and different crystalline structures. Such data can be used to better understand a variety of industrial processes, including combustion, gasification, chemical synthesis, and further to enhance efficiency, reduce costs, and minimize hazardous environmental emissions.

Cryptate binding energies towards high throughput chelator design: metadynamics ensembles with cluster-continuum solvation.

A tiered forcefield/semiempirical/meta-GGA pipeline together with a thermodynamic scheme designed with error cancellation in mind was developed to calculate binding energies of [2.2.2] cryptate complexes of mono- and divalent cations. Stable complexes of Na, K, Rb, Ca, Zn and Pb were generated, revealing consistent cation-N lengths but highly variable cation-O lengths and an amine stacking mechanism potentially augmenting the cation size selectivity. Metadynamics, used for searching the high-dimensional potential energy surface, together with a cluster-continuum model for affordable - yet accurate - solvation modeling, enabled the discovery of more stable geometries than those previously reported. Similar solvation energy curve shapes for lone vs. coordinated ions enabled rapid solvation convergence via the cancellation of errors stemming from finite cluster sizes. An R2 of 0.850 vs. experimental aqueous binding energies was obtained, validating this scheme as the backbone of a high-throughput workflow for chelator design.

Structural evolution and electronic properties of anionic carbon-nitrogen clusters.

Carbon-doped nitrogen clusters have represented a fascinating area of materials science in recent years. However, achieving precise control of the doping level and distribution of carbon within nitrogen clusters is challenging. Advanced techniques are required to elucidate their exact structures and electronic properties. Here, we perform systematic structure searches of anionic carbon-doped nitrogen clusters by the Crystal structure AnaLYsis by Particle Swarm Optimization method combined with density-functional theory calculations. The ground state structures of CNn- (n = 4-16) clusters for each cluster size are determined. The structural evolution, photoelectron energy spectra, electronic properties, and chemical bonding modes of anionic CNn- (n = 4-16) clusters are discussed. The calculated results indicate that the two-dimensional planar geometry of the anionic CN6- cluster with the C1 symmetry exhibits robust stability. The molecular orbitals and the adaptive natural density partitioning calculations show that the high stability of the anionic CN6- cluster is attributed to the localized σ-bonding formed by the 2p orbitals of carbon and nitrogen atoms. The four delocalized π chemical bonds contribute to the stability of the anionic CN6- cluster, resulting in a stable ring geometry. The present results enrich the database of geometric structures of carbon-nitrogen clusters and provide valuable insights for the experimental synthesis and characterization of nitrogen-based clusters.

Commissioning of the ThomX Storage Ring

We will report on the ongoing ThomX ring commissioning, its status, its main challenges, our results and our planning. ThomX is a compact Compton-based X-ray source under commissioning at IJCLab in Orsay (France). This facility is composed of a 50-70 MeV linac, a transfer line and a storage ring whose circumference is 18 m. Compton scattering between the 50 MeV electron bunch of 1 nC and the 30 mJ laser pulses stacked in a Fabry-Perot cavity will result in the production of X-rays with energy ranging between 45 keV and 90 keV. We aim at a total flux of about 1013 X-rays per second. The injector commissioning started in the spring of 2021. The ongoing storage ring commissioning faces many challenges due to the rings low energy, its compactness, its non-linear beam dynamics, the time-limited beam storage and the need to achieve a very accurate and stable geometry of the collision region between the laser pulses and the electron bunch. The commissioning and operational experience is of great importance for the future Compton sources.

Adsorption and dehydrogenation of ammonia on Ru55, Cu55 and Ru@Cu54 nanoclusters: role of single atom alloy catalyst.

Hydrogen production by the catalytic decomposition of ammonia (NH3) is an important process for several important applications, which include energy production and environment-related issues. The role of single Ru-atom substitution in a Cu55 nanocluster (NC) has been illustrated using the NH3 decomposition reaction as a model system. The structural stability of Ru@Cu54 NC has been evaluated using Ru55 and Cu55 NCs for comparison. Ru@Cu54 prefers an icosahedron structure (Ih), like Ru55 and Cu55 NCs, with almost comparable average binding energies of -5.55 eV per atom. The adsorption of NHx (x = 0-3) on different adsorption sites of the icosahedron Ru@Cu54 NC has also been studied and the corresponding adsorption energies have been estimated. The site-preference investigation suggested that NH3 prefers to adsorb vertically to the Ru@Cu54. The stable geometries of the N and H atoms on the high symmetry adsorption sites of Ru@Cu54 NC have been studied. Although the N atom favours top and hollow sites, the H atom prefers to stay in the Ru-Cu bridge site along with the hollow sites. The adsorption energy of N on the Ru@Cu54 NC fcc site is found to be -5.42 eV, which is very close to the optimal value (-5.81 eV) of the ammonia decomposition volcano curve. The reaction energies for stepwise H atom elimination from an adsorbed NH3 molecule have been estimated. Finally, NH3 adsorption and decomposition on Ru@Cu54 have been illustrated in terms of electronic structure analysis. The energetics calculations for the dehydrogenation of NH3 suggest that Ru@Cu54 NC can be a suitable catalyst.

Unveiling the potential of a BCN-biphenylene monolayer as a high-performance anode material for alkali metal ion batteries: a first-principles study.

Inspired by a freshly synthesized two-dimensional biphenylene carbon network, which features a captivating combination of hexagonal, square, and octagonal rings, we explored a similar biphenylene network composed of boron, carbon, and nitrogen (bpn-BCN) using first-principles calculations. There are six possible phases of borocarbonitrides, which are isoelectronic to biphenylene carbon networks with a stoichiometric ratio of 1 : 1 : 1 for boron (B), carbon (C), and nitrogen (N) atoms. All possible isoelectronic structures of the BCN combination of biphenylene networks are found to be stable, according to first-principles calculations. However, the geometry has a relatively large number of robust C-C and B-N bonds and strong partially ionic-covalent B-C and C-N bonds inside these bpn-BCN monolayers are effectively more stable. Furthermore, we employed first-principles calculations to investigate the electrochemical properties of the most stable geometry of BCN biphenylene as a potential anode material for alkali metal (AM) ion batteries. A global search has been made to find the most favourable alkali metal ion adsorption sites. The biphenylene monolayer has octagonal, square, and hexagonal motifs with different adsorption strengths. Furthermore, the partially ionic bond of B-N (due to the electronegativity difference) also supports the alkali metal ions for adsorption. The electronic properties of the stable phase of bpn-BCN reveal its narrow bandgap semiconductor nature. The ion diffusion calculations show a low activation barrier for Li, Na, and K of 0.65 eV, 0.26 eV, and 0.23 eV, respectively, indicating a fast charge/discharge rate. Furthermore, the theoretical capacities of the BCN biphenylene monolayer for Li (1057.33 mA h g-1), Na (647.27 mA h g-1), and K (465.98 mA h g-1) are found to be greater than those of commercial graphite. The average open-circuit voltage for AM decreases with increasing metal ion concentrations. It falls within a reasonable range of 0.34-1.89 V. Our results show that the BCN biphenylene monolayer could be a promising anode material in alkali metal ion rechargeable batteries.