Density Functional Theory Modeling Research Articles

Unconventional Band Structure via Combined Molecular Orbital and Lattice Symmetries in a Surface-Confined Metallated Graphdiyne Sheet.

Graphyne (GY) and graphdiyne (GDY)-based monolayers represent the next generation two-dimensional (2D) carbon-rich materials with tunable structures and properties surpassing those of graphene. However, the detection of band formation in atomically thin GY/GDY analogues has been challenging, as both long-range order and atomic precision have to be fulfilled in the system. Here, we report direct evidence of band formation in on-surface synthesized metallated Ag-GDY sheets with mesoscopic (∼1µm) regularity. Employing scanning tunneling and angle-resolved photoemission spectroscopies, energy-dependent transitions of real-space electronic states above the Fermi level and formation of the valence band are respectively observed. Furthermore, density functional theory (DFT) calculations corroborate our observations and reveal that doubly degenerate frontier molecular orbitals on a honeycomb lattice give rise to flat, Dirac and Kagome bands close to the Fermi level. DFT modeling also indicates an intrinsic band gap for the pristine sheet material, which is retained for a bilayer with h-BN, whereas adsorption-induced in-gap electronic states evolve at the synthesis platform with Ag-GDY decorating the (111) facet of silver. These results illustrate the tremendous potential for engineering novel band structures via molecular orbital and lattice symmetries in atomically precise 2D carbon materials. This article is protected by copyright. All rights reserved.

Degradation of tetracycline under a wide pH range in a heterogeneous photo bio-electro-fenton system using FeMn-LDH/g-C3N4 cathode: Performance and mechanism

The widespread use of antibiotics and the inefficiency of traditional degradation treatments pose threats to the environment and human health. Previous studies have reported the potential of bio-electro-Fenton (BEF) processes for antibiotic removal. However, some drawbacks, such as a strict pH range of 2–3 and iron sludge generation, limit their large-scale application. Thus, to overcome the narrow pH range of traditional BEF processes, a photo-BEF (PBEF) system was established using a novel FeMn-layered double hydroxide (LDH)/graphitic carbon nitride (g-C3N4) (FM/CN) composite cathode. The performance of the PBEF system was investigated by degrading tetracycline (TC) under low-power LED lamp irradiation. The results indicated that the pH range of the PBEF system could be expanded to 3–11 using an FM/CN cathode, which exhibited a TC removal efficiency of 63.0%–75.9%. The highest TC removal efficiency was achieved at pH 7. The efficient mineralization of TC by the PBEF system can be high, up to 67.6%. In addition, the TC removal mechanism was discussed in terms of reactive oxygen species, TC degradation intermediate analyses, and density functional theory (DFT) calculations. Strong oxidative hydroxyl radicals (·OH) were the dominant reactive oxidizing species in the PBEF system, followed by ·O2− and h+. Three pathways of TC degradation were proposed based on the analysis of intermediates, and the reactive sites attacked by electrophilic reagents were explored using DFT modeling. In addition, the overall toxicity of TC degradation intermediates effectively decreased in the PBEF system. This work offers deep insights into the TC removal mechanisms and performance of the PBEF system over a wide pH range of 3–11.

Quantum fluctuations lead to glassy electron dynamics in the good metal regime of electron doped KTaO3

One of the central challenges in condensed matter physics is to comprehend systems that have strong disorder and strong interactions. In the strongly localized regime, their subtle competition leads to glassy electron dynamics which ceases to exist well before the insulator-to-metal transition is approached as a function of doping. Here, we report on the discovery of glassy electron dynamics deep inside the good metal regime of an electron-doped quantum paraelectric system: KTaO3. We reveal that upon excitation of electrons from defect states to the conduction band, the excess injected carriers in the conduction band relax in a stretched exponential manner with a large relaxation time, and the system evinces simple aging phenomena—a telltale sign of glassy dynamics. Most significantly, we observe a critical slowing down of carrier dynamics below 35 K, concomitant with the onset of quantum paraelectricity in the undoped KTaO3. Our combined investigation using second harmonic generation technique, density functional theory and phenomenological modeling demonstrates quantum fluctuation-stabilized soft polar modes as the impetus for the glassy behavior. This study addresses one of the most fundamental questions regarding the potential promotion of glassiness by quantum fluctuations and opens a route for exploring glassy dynamics of electrons in a well-delocalized regime.

Thin Film Resistance Gating by Redox Charge Exchange: Evidence for a Quantum Transition State.

Field effect transistors (FETs) and related devices have enabled tremendous advances in electronics, as well as studies of fundamental phenomena. FETs are classically actuated as fields charge/discharge materials, thereby modifying their resistance. Here, we develop charge exchange transistors (CETs) that comprise thin films whose resistance is modified by quantum charge exchange processes, e.g., redox and bonding. We first use CETs to probe the metallocene-thin film interaction during cyclic voltammetry. Remarkably, CETs reveal transient resistance peaks associated with charge transfer during both oxidation and reduction. Our data combined with kinetics and density functional theory modeling are consistent with a multistep redox pathway, including the formation/destruction of a quantum transition state that overlaps molecule + thin film band states. As a further proof-of-principle demonstration, we also use CETs to monitor n-alkanethiol self-assembly on thin Au films in real-time. CETs exhibit monotonic resistance increase consistent with previously reported fast-then-slow kinetics attributed to thiol-thin film bond formation (charge localization) and etching and/or molecule reorganization.

Evaluation of 3,4-diethoxy substituted Thioureas and Their Thiazole Derivatives as Potent anti-Alzheimer's agents: Synthesis, DFT, Biological Activity and Molecular Modeling Investigations

The current research project aims to develop 3, 4-diethoxy substituted thioureas (15-20) and thiazoles (22-23, 25-26) analogs as potential anti-Alzheimer's agents. A total of ten derivatives were synthesized and were further characterized with TLC, FTIR, and NMR techniques. In addition, density functional theory (DFT) calculations and molecular modeling were performed to evaluate the electronic properties and anti-Alzheimer's disease potential of the compounds within the active pockets of the targeted enzymes, respectively. During in-vitro testing, it was determined that all analogs exhibited some degree of inhibitory potential, and analogs (15), (16), (19), and (26) were found to have excellent potency in inhibiting Alzheimer's disease-related enzymes i.e., monoamine oxidase-A, monoamine oxidase-B, acetylcholinesterase (AChE), and butyrylcholinesterase (BChE). Analog (15) demonstrated an IC50 of 1.33±0.04 µM for MAO-A; (16) showed an IC50 of 1.67±0.06 µM for MAO-B, (19) represented an IC50 of 0.31±0.02 µM for AChE, and (26) showed an IC50 of 0.51±0.01 µM for BChE. These compounds have shown a comparable potential with the reference compounds i.e., Clorgyline (for MAO-A), Deprenyl (for MAO-B) and donepezil in case of AChE and BChE, respectively. The study also established a structure-activity relationship and determined that the potency of the analogs depends on the nature, position, number, and electron-donating/-withdrawing effects of the phenyl ring substituents. The identified compounds also exhibited strong binding interactions during molecular docking investigations. Moreover, the most potent complexes of respective targets were found stable during molecular dynamics simulation studies. The findings of the current study revealed that new thioureas and thiazoles analogs exhibited a reactive electronic property, which is essential for anti-cholinesterase activity.

Probing Thermodynamics of Radiogenic Helium and Defects in δ-Plutonium Alloys and Interactions with Adsorbed Environmental Gases

Differential scanning calorimetry coupled with simultaneous evolved gas analysis (DSC-EGA) on aged δ-Pu samples shows that most radiogenic helium remains trapped within the Pu matrix at temperatures very close to, or slightly above, the melting temperature. Our results indicate that helium release from 50-year-old δ-Pu occurs as a burst just below the melting temperature (>0.994 Tm), with subsequent pressure oscillations as temperature increases. Subordinate quantities of H2 were also released along with helium. The helium emission tails off and ceases above ~720 – 750°C. In a δ-Pu alloy aged 6 years, the initial helium burst occurs slightly above melting (~1.015 – 1.042 Tm), with a discrete, larger helium spike occurring between 670 and 686°C. The proximity of helium release to the liquidus transition presented challenges in the deconvolution of overlapping process enthalpies, the liquidus endotherm, and the exotherm resulting from bubble collapse, annealing and gas expulsion. Helium’s strong affinity for vacancy binding in a 2He-vac configuration is predicted by Density Functional Theory (DFT) modeling. The measured stored energy associated with the He release events in a 50-year-old δ alloy is on the order of ~10-11J/g, which is significantly higher than stored energies measured in the sub-solidus regimes (~2J/g) that are related to the solid-state annealing of processing- and radiation-induced defects. This implies that aged δ Pu alloys have a remarkable resilience to accommodate the lattice strain produced by the internal pressure of the helium bubbles and provides further insight into the thermodynamic behavior of aged δ Pu.

Quinoline derivatives as corrosion inhibitors for mild steel in acid medium: Deeper insights from experimental, ab initio density functional theory modeling, and in silico ecotoxicity investigations

Two (E)-2-(((2-((7-chloroquinolin-4-yl)amino)ethyl)imino)methyl)-4-R-phenol Schiff bases derivatives CMN (R = NO2) and CMP (R = H) were successfully prepared. Then, CMN and CMP were evaluated as corrosion inhibitors for 1020 mild steel in 1.0molL–1 HCl using different methods. Gravimetric experiments have shown that CMN and CMP reach efficiencies of 80 and 91% at 1.45mmolL–1. Atomic Force Microscopy (AFM) and Scanning Electron Microscopy (SEM) measurements have indicated the formation of a protective adsorbed film on the mild steel surface. Electrochemical Impedance Spectroscopy (EIS), Linear Polarization Resistance (LPR), Potentiodynamic Polarization (PP), and Electrochemical Frequency Modulation (EFM) have also shed some light on electrochemical behavior of compounds. These data have depicted better polarization resistance and lower corrosion current density in the presence of both organic molecules, also proving that the process is controlled by charge transfer and that CMN and CMP are mixed-type corrosion inhibitors. ab initio Density Functional Theory (DFT) investigated how two quinoline-based molecules (CMN and CMP) prevent corrosion on iron surfaces. Simulations revealed CMP bonds more strongly to iron than CMN, leading to better protection. Simulations also showed that these inhibitor molecules form a protective layer on the iron, slowing down the movement of corrosive substances. Environment risk assessment through QSAR-based models have indicated that the corrosion inhibitors do not have the potential to bioaccumulate in fish. Still, the acute and chronic toxicity values at the different trophic levels investigated call for attention for environmentally friendly structural optimization.

Impact of Peripheral Hydrogen Bond on Electronic Properties of the Primary Acceptor Chlorophyll in the Reaction Center of Photosystem I.

Photosystem I (PS I) is a photosynthetic pigment-protein complex that absorbs light and uses the absorbed energy to initiate electron transfer. Electron transfer has been shown to occur concurrently along two (A- and B-) branches of reaction center (RC) cofactors. The electron transfer chain originates from a special pair of chlorophyll a molecules (P700), followed by two chlorophylls and one phylloquinone in each branch (denoted as A-1, A0, A1, respectively), converging in a single iron-sulfur complex Fx. While there is a consensus that the ultimate electron donor-acceptor pair is P700+A0-, the involvement of A-1 in electron transfer, as well as the mechanism of the very first step in the charge separation sequence, has been under debate. To resolve this question, multiple groups have targeted electron transfer cofactors by site-directed mutations. In this work, the peripheral hydrogen bonds to keto groups of A0 chlorophylls have been disrupted by mutagenesis. Four mutants were generated: PsaA-Y692F; PsaB-Y667F; PsaB-Y667A; and a double mutant PsaA-Y692F/PsaB-Y667F. Contrary to expectations, but in agreement with density functional theory modeling, the removal of the hydrogen bond by Tyr → Phe substitution was found to have a negligible effect on redox potentials and optical absorption spectra of respective chlorophylls. In contrast, Tyr → Ala substitution was shown to have a fatal effect on the PS I function. It is thus inferred that PsaA-Y692 and PsaB-Y667 residues have primarily structural significance, and their ability to coordinate respective chlorophylls in electron transfer via hydrogen bond plays a minor role.

Thermodynamic Stability Prediction of Triple Transition‐Metal (Ti−Mo−V)3C2${\rm (Ti-Mo-V)}_3{\rm C}_2$ MXenes via Cluster Correlation‐Based Machine Learning

AbstractThe representation of atomic configurations through cluster correlations, along with the cluster expansion approach, has long been used to predict formation energies and determine the thermodynamic stability of alloys. In this work, a comparison is conducted between the traditional cluster expansion method based on density functional theory and other potential machine learning models, including decision tree‐based ensembles and multi‐layer perceptron regression, to explore the alloying behavior of different elements in multi‐component alloys. Specifically, these models are applied to investigate the thermodynamic stability of triple transition‐metal MXenes, a multi‐component alloy in the largest family of 2D materials that are gaining attention for several outstanding properties. The findings reveal the triple transition‐metal ground‐state configurations in this system and demonstrate how the configuration of transition metal atoms (Ti, Mo, and V atoms) influences the formation energy of this alloy. Moreover, the performance of machine learning algorithms in predicting formation energies and identifying ground‐state structures is thoroughly discussed from various aspects.

Formation of Supernarrow Borophene Nanoribbons

Borophenes have sparked considerable interest owing to their fascinating physical characteristics and diverse polymorphism. However, borophene nanoribbons (BNRs) with widths less than 2 nm have not been achieved. Herein, we report the experimental realization of supernarrow BNRs. Combining scanning tunneling microscopy imaging with density functional theory modeling and ab initio molecular dynamics simulations, we demonstrate that, under the applied growth conditions, boron atoms can penetrate the outermost layer of Au(111) and form BNRs composed of a pair of zigzag (2,2) boron rows. The BNRs have a width self‐contained to ∼1 nm and dipoles at the edges to keep them separated. They are embedded in the outermost Au layer and shielded on top by the evacuated Au atoms, free of the need for post‐passivation. Scanning tunneling spectroscopy reveals distinct edge states, primarily attributed to the localized spin at the BNRs’ zigzag edges. This work adds a new member to the boron material family and introduces a new physical feature to borophenes.

Formation of Supernarrow Borophene Nanoribbons.

Borophenes have sparked considerable interest owing to their fascinating physical characteristics and diverse polymorphism. However, borophene nanoribbons (BNRs) with widths less than 2 nm have not been achieved. Herein, we report the experimental realization of supernarrow BNRs. Combining scanning tunneling microscopy imaging with density functional theory modeling and ab initio molecular dynamics simulations, we demonstrate that, under the applied growth conditions, boron atoms can penetrate the outermost layer of Au(111) and form BNRs composed of a pair of zigzag (2,2) boron rows. The BNRs have a width self-contained to ∼1 nm and dipoles at the edges to keep them separated. They are embedded in the outermost Au layer and shielded on top by the evacuated Au atoms, free of the need for post-passivation. Scanning tunneling spectroscopy reveals distinct edge states, primarily attributed to the localized spin at the BNRs' zigzag edges. This work adds a new member to the boron material family and introduces a new physical feature to borophenes.

Sensing at the Nanoscale Using Nitrogen-Vacancy Centers in Diamond: A Model for a Quantum Pressure Sensor.

The sensing of stress under harsh environmental conditions with high resolution has critical importance for a range of applications including earth's subsurface scanning, geological CO2 storage monitoring, and mineral and resource recovery. Using a first-principles density functional theory (DFT) approach combined with the theoretical modelling of the low-energy Hamiltonian, here, we investigate a novel approach to detect unprecedented levels of pressure by taking advantage of the solid-state electronic spin of nitrogen-vacancy (NV) centers in diamond. We computationally explore the effect of strain on the defect band edges and band gaps by varying the lattice parameters of a diamond supercell hosting a single NV center. A low-energy Hamiltonian is developed that includes the effect of stress on the energy level of a ±1 spin manifold at the ground state. By quantifying the energy level shift and split, we predict pressure sensing of up to 0.3 MPa/Hz using the experimentally measured spin dephasing time. We show the superiority of the quantum sensing approach over traditional optical sensing techniques by discussing our results from DFT and theoretical modelling for the frequency shift per unit pressure. Importantly, we propose a quantum manometer that could be useful to measure earth's subsurface vibrations as well as for pressure detection and monitoring in high-temperature superconductivity studies and in material sciences. Our results open avenues for the development of a sensing technology with high sensitivity and resolution under extreme pressure limits that potentially has a wider applicability than the existing pressure sensing technologies.

Proposed Quantum Twisting Scanning Probe Microscope over Twisted Bilayer Graphene.

Twisted bilayer graphene (TBG) has the natural merits of tunable flat bands and localized states distributed as a triangular lattice. However, the application of this state remains obscure. By density functional theory (DFT) and pz orbital tight-binding model calculations, we investigate the tip-shaped electrostatic potential of top valence electrons of TBG at half filling. Adsorption energy scanning of molecules above the TBG reveals that this tip efficiently attracts molecules selectively to AA-stacked or AB-stacked regions. Tip shapes can be controlled by their underlying electronic structure, with electrons of low bandwidth exhibiting a more localized feature. Our results indicate that TBG tips offer applications in noninvasive and nonpolluting measurements in scanning probe microscopy and theoretical guidance for 2D material-based probes.

In vitro antifungal activity, cytotoxicity and binding analysis of imidazolium based ionic liquids with fluconazole: DFT and spectroscopic study

Fungal infections represent a significant challenge in various living organisms, including humans, animals, and plants. Fungi are versatile organisms capable of thriving in diverse environments, which contributes to their widespread presence and potential to cause infections. Recently, imidazolium-based ionic liquids emerged as good antimicrobial agent in either monomeric or polymeric form. Therefore, herein, we have reporting the in-vitro antifungal activity, cytotoxicity, and binding analysis of 1-decyl-3-methylimidazolium chloride, [C10Mim][Cl] and 1-hexyl-3-methylimidazolium chloride, [C6Mim][Cl] ionic liquids with fluconazole (Flz). The antifungal activity of ILs and ILs with Flz against candidiasis species (C. albicans) in terms of minimum inhibitory concentration (MIC) was assessed. The antifungal activity results showed that [C10Mim][Cl]-Flz exhibit good antifungal activity then [C10Mim][Cl] and Flz alone. The cytotoxicity of ILs with Flz was checked against human embryonic kidney (HEK293) cell line regarding cell viability and result showed minute cytotoxicity of the combinations at higher concentrations. Further, the binding of ILs with Flz was also studied using various techniques such as UV–visible, fluorescence, Fourier-transform infrared (FTIR) spectroscopy, isothermal titration calorimetry (ITC), and conductivity method. It was found that [C10Mim][Cl] shows more binding affinity then [C6Mim][Cl] with Flz. In-silico molecular docking analysis of Flz-[C10Mim][Cl] complex show a higher binding affinity with CYP51 which in turn enhanced its ability to inhibit the ergosterol biosynthesis as compared to alone [C10Mim][Cl] and Flz. The classical density functional theory (DFT) model was also utilized which further supports the spectroscopic results.

Phosphorus adsorbed by HCl desorption–activated red mud adsorbents: a molecular dynamics studys

In this study, modified red mud after phosphorus adsorption was used as the adsorbent, and HCl and deionized water were used as desorbents to desorb phosphorus. The components in the adsorbent were optimized based on density functional theory, and adsorbent and desorbent models were established. Molecular dynamics simulation was performed to determine the phosphorus concentration before and after desorption, interaction energies, radial distribution function(RDF), mean-square displacement(MSD), and diffusion coefficient. The Monte Carlo method was used to simulate the desorption isotherm, desorption site, heat of desorption, and desorption energy. Simulation results showed that deionized water could only desorb phosphorus on the adsorbent surface, and the stability of the system deteriorated upon adding HCl. HCl destroyed the ionic and hydrogen bonding between the O atoms in H2PO4 − and reactive metal and oxygen atoms in the activated red mud particles. Moreover, the van der Waals force decreased considerably. The ionic and hydrogen bonds between H2PO4 − and the surface of activated red mud particles were broken by HCl, which accelerated the desorption of phosphorus from the adsorbent surface. The interaction between HCl and phosphorus accelerated the diffusion, which decreased the adsorption capacity. Moreover, the desorption capacity increased with increasing temperature.

Engineering Nitrogen-Doped Carbon Quantum Dots: Tailoring Optical and Chemical Properties through Selection of Nitrogen Precursors.

The process of N-doping is frequently employed to enhance the properties of carbon quantum dots. However, the precise requirements for nitrogen precursors in producing high-quality N-doped carbon quantum dots (NCQDs) remain undefined. This research systematically examines the influence of various nitrogen dopants on the morphology, optical features, and band structure of NCQDs. The dots are synthesized using an efficient, eco- friendly, and rapid continuous hydrothermal flow technique. This method offers unparalleled control over synthesis and doping, while also eliminating convention-related issues. Citric acid is used as the carbon source, and urea, trizma base, beta-alanine, L-arginine, and EDTA are used as nitrogen sources. Notably, urea and trizma produced NCQDs with excitation-independent fluorescence, high quantum yields (up to 40%), and uniform dots with narrow particle size distributions. Density functional theory (DFT) and time-dependent DFT modelling established that defects and substituents within the graphitic structure have a more significant impact on the NCQDs' electronic structure than nitrogen-containing functional groups. Importantly, for the first time, this work demonstrates that the conventional approach of modelling single-layer structures is insufficient, but two layers suffice for replicating experimental data. This study, therefore, provides essential guidance on the selection of nitrogen precursors for NCQD customization for diverse applications.

Hybrid programming-model strategies for GPU offloading of electronic structure calculation kernels.

To address the challenge of performance portability and facilitate the implementation of electronic structure solvers, we developed the basic matrix library (BML) and Parallel, Rapid O(N), and Graph-based Recursive Electronic Structure Solver (PROGRESS) library. The BML implements linear algebra operations necessary for electronic structure kernels using a unified user interface for various matrix formats (dense and sparse) and architectures (CPUs and GPUs). Focusing on density functional theory and tight-binding models, PROGRESS implements several solvers for computing the single-particle density matrix and relies on BML. In this paper, we describe the general strategies used for these implementations on various computer architectures, using OpenMP target functionalities on GPUs, in conjunction with third-party libraries to handle performance critical numerical kernels. We demonstrate the portability of this approach and its performance in benchmark problems.

Nonlinear change of ion-induced secondary electron emission in the κ-Al2O3 surface charging from first-principle modelling

Abstract Secondary electron emission (SEE) induced by the positive ion is an essential physical process to influence the dynamics of gas discharge which relies on the specific surface material. Surface charging has a significant impact on the material properties, thereby affecting the SEE in the plasma-surface interactions. However, it does not attract enough attention in the previous studies. In this paper, SEE dependent on the charged surface of specific materials is described with the computational method combining a density functional theory (DFT) model from the first-principle theory and the theory of Auger neutralization. The effect of κ-Al2O3 surface charge, as an example, on the ion-induced secondary electron emission coefficient (SEEC) is investigated by analysing the defect energy level and band structure on the charged surface. Simulation results indicate that, with the surface charge from negative to positive, the SEEC of a part of low ionization energy ions (such as Ei = 12.6 eV) increases first and then decreases, exhibiting a nonlinear changing trend. This is quite different from the monotonic decreasing tendency observed in the previous model which simplifies the electronic structure. This irregular increase of the SEEC can be attributed to the lower escaped probability of orbital energy. The results further illustrate that the excessive charge could cause the bottom of the conduction band close to the valence band, thus leading to the decrease of the orbital energy occupied by the excited electrons. The nonlinear change of SEEC demonstrates a more realistic situation of how the electronic structure of material surface influences the SEE process. This work provides an accurate method of calculating SEEC from specific materials, which is urgent in widespread physical scenarios sensitive to surface materials, such as increasingly growing practical applications concerning plasma-surface interactions.

Electron conduction mechanism in indium oxide and its implications for amorphous transport

The electron conduction mechanism in indium oxide (In2O3) and its implications for amorphous transport have been investigated from an orbital overlap perspective. Combined density functional theory and empirical tight binding modeling reveal that the electron transport is facilitated by the neighboring metal atomic s orbital overlap “without” oxygen’s p-orbital involvement. In other words, the electron transport pathway in oxides is only due to the metal-metal medium range connection. This electron conduction mechanism is extended to amorphous In2O3 which unveils that the amorphous disorder influences the electron transport through impacting the metal-metal medium range order including metal-metal coordination number and metal-metal separation. Our results provide an insight into the current theoretical understanding of electron transport in amorphous oxide semiconductors.

Toward Atomistic Understanding of Iron Phosphate Glass: A First-Principles-Based Density Functional Theory Modeling and Study of Its Physical Properties.

Iron phosphate glasses (IPGs) have been proposed as futuristic materials for nuclear waste immobilization and anode materials for lithium batteries. Recently, many attempts have been made to propose atomistic models of IPGs to explain their properties from an atomistic viewpoint. In this paper, we seek to produce small scale models of IPG that can be handled within the scheme of density functional theory (DFT) to study its electronic structure. The starting models, generated using the Monte Carlo (MC) method, were subsequently annealed using ab initio molecular dynamics (AIMD) to minimize the coordination defects. The geometry of the equilibrated structure was then optimized at 0 K. This hybrid approach (MC + AIMD + DFT optimization) produced good atomistic models of IPG, which can reproduce the experimentally observed band gap, vibrational density of states, magnetic moment of Fe, and mechanical and optical properties. Computationally expensive melt-quench simulation can be avoided using the present approach, allowing the use of DFT for accurate calculations of properties.