Electron Localization Research Articles

Influence of nitrogen exchange in the core-shell structure of naphthalenediimide molecules on the advancement of quantum electronic properties

This study explores how nitrogen substitution and gold electrodes collectively influence the electronic characteristics of naphthalenediimide (NDI) molecules (M = 1, 2, and 3) through theoretical analysis. Utilizing ELF, LOL, QTAIM, and NCI analyses, we reveal significant alterations in NDI's electronic structure and interactions upon bonding with gold electrodes (Au-M-Au). Both ELF and LOL analyses demonstrate increased electron localization and delocalization on the NDI surface due to gold electrodes, with a stronger effect on nitrogen-doped molecules (M = 2, 3). QTAIM analysis confirms favorable non-covalent interactions, including evident hydrogen bonding, between NDI molecules and gold electrodes, notably intensified in doped molecules, especially the Au…O interaction. NCI analysis provides insight into the diverse interactions within the molecular system. Overall, this research highlights the crucial role of gold electrodes and nitrogen substitution in fine-tuning NDI molecules' electronic properties. The observed modulation of electron behavior and formation of beneficial interactions with gold electrodes hint at promising applications for doped NDI-gold systems requiring efficient charge transport mechanisms.

Thin Ga(Sb,P)/GaP quantum wells with indirect band gap: Crystal structure, energy spectrum, exciton recombination and spin dynamics

Heterostructures with thin GaSb layers embedded in a GaP matrix are studied by transmission electron microscopy as well as steady-state and transient photoluminescence. For a single, one monolayer thick deposition with subsequent overgrowth, nonmonotonic Sb segregation results in self-organized Ga(Sb,P) double-quantum well (QW) formation. One QW is positioned deep in GaP at the designated place according to the heterostructure design, and the other QW is in the near surface region after 40 monolayers of GaP overgrowth. Both QWs are characterized by an indirect band gap. The band alignment in the QWs is identified as type I. In spite of the long (up to milliseconds) exciton lifetimes in the QWs in combination with the electron g factor of +2, the emission of the QWs demonstrates a low circular polarization degree in longitudinal magnetic fields as strong as 10 T. We demonstrate that the electron spin polarization in the Ga(Sb,P)/GaP heterostructure subject to a magnetic field occurs in the GaP layer, and spin-polarized charge carriers captured in the QWs store their spin orientation up to the millisecond time range, indicating very long spin relaxation times for the strongly localized electrons in the Ga(Sb,P)/GaP QWs.

Influence behavior and mechanism of double-layer Gr stacking configuration on mechanical strength and thermoelectric transport properties of Cu/Gr composites

The mechanical strength, electrical conductivity, and thermal conductivity of Cu/graphene (Gr) composites with Cu (111)/double-layer Gr/Cu (111) structure were investigated by using density functional theory and semi-classical Boltzmann transport theory. The results indicate that, the chemical bonds were generated between the two layers of Gr film, and the maximum charge densities of Gr-Top stacking configuration and Gr-Hollow stacking configuration are 0.104 and 0.118 e/Å3, respectively. Gr-Hollow stacking configuration has the larger mechanical strength and plasticity than Gr-Top stacking configuration. Although the covalent characteristic for the two stacking configurations is identical, the ionic characteristic of Gr-Top stacking configuration is stronger than Gr-Hollow stacking configuration. Therefore, the electron localization of Gr-Top stacking configuration is much stronger, leading to the smaller number of free electrons. The electrical conductivity and thermal conductivity of Gr-Hollow stacking configuration are 2.55 times and 1.63 times those of Gr-Top stacking configuration was achieved. Moreover, as the external longitudinal strain from 0 % to 15 % applied on Cu (111)/double-layer Gr/Cu (111) structure, the thermoelectric transport properties of Gr-Hollow stacking configuration are greater than Gr-Top stacking configuration, while as the strain are 20 % and 25 %, Gr-Top stacking configuration has the larger electric conductivity and thermal conductivity instead.

MB38(M=Be and Zn): A Quasi-Planar Structure Rather Than a Core-Shell Octahedral Borospherene Structure.

In a recent paper (ChemPhysChem, 2023, 24, e202200947), based on the results computed using DFT method, the perfect core-shell octahedral configuration Be@B38 and Zn@B38 was reported to be the global minima of the MB38(M=Be and Zn) clusters. However, this paper presents the lower energy structures of MB38(M=Be and Zn) clusters as a quasi-planar configuration, the Be atom is found to reside on the convex surface of the quasi-planar B38 isomer, while the Zn atom tends to be attached to the top three B atoms of the quasi-planar B38 isomer. Our results show that quasi-planar MB38(M=Be and Zn) at DFT method have lower energy than core-shell octahedral configuration M@B38(M=Be and Zn). Natural atomic charges, valence electron density, electron localization function (ELF) analyses identify the MB38(M=Be and Zn) to be charge transfer complexes (Be2+B38 2-and Zn1+B38 1-) and suggest primarily the electrostatic interactions between doped atom and B38 fragment. The photoelectron spectra of the corresponding anionic structures were simulated, providing theoretical basis for future structural identification.

In Silico Molecular Modeling of Four New Afatinib Derived Molecules Targeting the Inhibition of the Mutated Form of BCR-ABL T315I.

Four afatinib derivatives were designed and modeled. These derivatives were compared to the known tyrosine-kinase inhibitors in treating Chronic Myeloid Leukemia, i.e., imatinib and ponatinib. The molecules were evaluated through computational methods, including docking studies, the non-covalent interaction index, Electron Localization and Fukui Functions, in silico ADMET analysis, QTAIM, and Heat Map analysis. The AFA(IV) candidate significantly increases the score value compared to afatinib. Furthermore, AFA(IV) was shown to be relatively similar to the ponatinib profile when evaluating a range of molecular descriptors. The addition of a methylpiperazine ring seems to be well distributed in the structure of afatinib when targeting the BCR-ABL enzyme, providing an important hydrogen bond interaction with the Asp381 residue of the DFG-switch of BCR-ABL active site residue and the AFA(IV) new chemical entities. Finally, in silico toxicity predictions show a favorable index, with some molecules presenting the loss of the irritant properties associated with afatinib in theoretical predictions.

Biomimetic androgen receptor-based AIE biosensor for detecting bisphenol analogues: An integrating in silico topological analysis, molecular docking, and experimental validation study

Bisphenol analogues are the typical class of endocrine disrupting chemicals (EDCs) that interfere with binding of endogenous hormones to androgen receptor (AR). With the expansion of industrial activities and the intensification of environmental pollution, an increasing array of bisphenol analogues is being released into the environment and food chain. This highlights the urgency to develop sensitive methods for the detection of bisphenol analogues. Here, we propose a biomimetic AR-based biosensor platform for detecting bisphenol analogues (BPF, TBBPA, and TBBPS) by binding with Aggregation-Induced Emission (AIE) probes. Following a comparison of the PROSS and ABACUS methods, biomimetic AR was designed using the ABACUS approach and subsequently expressed in vitro via the E. coli expression system. Through molecular docking and the observation of fluorescence changes upon binding with biomimetic AR, BS-46006 was selected as the AIE probe for the biosensor. The biomimetic AR-based biosensor showed sensitive detections of BPF, TBBPA, and TBBPS within a range of 0–50 mM. To further elucidate the multi-residue recognition mechanism, molecular orbitals, Electron Localization Function (ELF), and Localized Orbital Locator (LOL) were systematically calculated in this study. Lowest unoccupied molecular orbital and highest occupied molecular orbital indicated the energy gap of BPF, TBBPA, and TBBPS, which correspond to 0.12812, 0.19689, and 0.18711 eV, respectively. ELF and LOL offered clearer perspective through heat maps to visually represent the electron delocalization in BPF, TBBPA, and TBBPS. The matrix effect analysis suggested that the responses of bisphenol analogues in soil matrices could be effectively mitigated through sample pretreatment. The analysis of spiked soil samples showed the acceptable recoveries ranged from 91 % to 105 %. Additionally, the biomimetic AR-based AIE biosensor, which combines multi-residue detection with Tolerable Daily Intakes, shows great promise for the risk assessment of bisphenol analogues. This research may present a viable approach for the analysis of environmental pollutants.

Impact of halogens modifications on physical characteristics of lead-free hybrid double perovskites compounds Cs2YCuX6 (X=Cl, Br, and I) for energy storage applications: First principles investigations

The purpose of this study is to examine the structural, electronic, optical, and thermoelectric features of novel double perovskite Cs2YCuX6 (X=Cl, Br, and I) for the first time in order to look for potential applications in solar power systems. Using first-principles calculations based on the widely recognized Density Functional Theory (DFT) and the PBE-Generalized Gradient Approximation (GGA) functional included in the WEIN2k package, the characteristics of the perovskites were determined. From the results of band structure and Total Density of States (TDOS) the energy band gap of Cs2YCuCl6, Cs2YCuBr6, and Cs2YCuI6 are observed 2.34 eV, 2.03 eV and 1.68 eV respectively. The PDOS outcomes shows that the formation of the valance and conduction bands is due to the hybridization of Cu-3d and halogen ions such that (X=Cl, Br, and I). The calculated values of goldsmith’s tolerance factor and formation energy reveal that the examined halide perovskites are structurally and thermodynamically stable. The electron localization function ELF and bader charge analysis show that the ionic nature between Cs and halogen ions X. Regarding the optical behavior, Cs2YCuI6has shown maximum absorption of electromagnetic radiation and conductivity in the ultraviolet and visible region i.e. (128–471 nm) which makes it a suitable candidate for optoelectronic and solar cell applications. The thermoelectric properties of the studied compounds have been calculated by means of the Boltztrap code. The presented findings unveil that amongst all studied compoundsCs2YCuI6 is best candidate for solar cell and thermoelectric applications due to higher conductivity, larger absorption range, significant Seebeck coefficient and higher Power factor.

Ce-doping-induced defect effects boosting H2 generation

Defect engineering holds significant promise for addressing the low conductivity and limited adsorption of reactant molecules in hydrogen generation catalysts. Herein, theoretical predictions based on the d-band center and electron localization function (ELF) calculations indicate that the introduction of Ce induces charge rearrangement, enhancing charge enrichment on Pt atoms. Inspired by these theoretical predictions, a series of PtCeOx/CoNi-LDH catalysts were fabricated for efficient hydrogen generation. The experimental results indicate that introducing metal defects will induce lattice expansion in CeOx doping, leading to the elongation of Pt–O bonds, which effectively reduces the bond energy of Pt–O bonds. The reduction in Pt–O bond energy facilitates the capture and adsorption of reactant molecules, thus exhibiting outstanding catalytic activity with a NaBH4 hydrogen generation rate (HGR) of 8992 mL min–1 gcat.–1. Density functional theory (DFT) calculations show that the adsorption-free energy of the rate-determining step in the PtCeOx/CoNi-LDH catalyst is ca. –3.59 eV, which is lower than the reaction barrier of PtOx/CoNi-LDH (–3.25 eV). This indicates that the PtCeOx/CoNi-LDH catalyst more effectively facilitates the formation of transition state intermediates. Guided by DFT predictions, the successful fabrication of high-efficiency PtCeOx/CoNi-LDH catalysts establishes a strong foundation for the design and development of future hydrogen generation catalysts.

Investigation of spectroscopic characterization, crystal structure, and antitumor activity of a novel 2ATP molecule

In this section, the spectroscopic characteristics of 2-amino-toysl-pyridine (2ATP) are fully examined, using both experimental and computational investigations guided by density functional theory (DFT). It will facilitate our computational research using the B3LYP approach to use the basis set 6–311++G(d,p). Comprehensive assignments of vibrational modes were obtained from the vibrational spectra, which comprised FT-Raman and FT-IR spectroscopy and were recorded in the region of 3500–400 cm−1 and 4000–500 cm-1, respectively, using the Vibrational Energy Distribution Analysis (VEDA) approach. The net atomic charges inside the molecule were ascertained by using Mulliken population analysis, natural atomic charges, and electrostatic potentials (CHELPG). The structural conformations of 2ATP were determined using NMR spectroscopy in a CDCl3 solvent. The donor-acceptor interactions of the 2ATP molecule at the 6–311++G(d,p) level were studied by means of a Natural Bond Orbital (NBO) study. Studies of the ultraviolet (UV) spectrum in ethanol were used to assess the effects of the solvent. An assessment was made of the energy difference between the lowest unoccupied molecular orbital (LUMO) and the highest occupied molecular orbital (HOMO) in order to understand charge transfer processes that suggest the molecule may have biological activity. Molecular electrostatic potential (MEP) surfaces were used to predict the nucleophilic and electrophilic sites in molecules. The non-covalent interactions were evaluated using the reduced density gradient (RDG) approach. The Multiwfn software was used to analyze the topological properties of the 2ATP, including the Localized Orbital Locator (LOL) and Electron Localization Function (ELF). Further attention was drawn to the compound's exceptional pharmacological potential when its ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) characteristics were evaluated. Not to add, molecular docking experiments were carried out to evaluate the feasibility of 2ATP as a bioactive material with possible uses in the pharmaceutical business.

Crystal structures, NCI-RDG, Hirshfeld surface and energy framework analysis of tetra aryl substitute bispidine and oxaquinuclidine core containing derivatives: A potential COVID-19 drug candidate

Two of the title compounds are crystallized in P21/c and monoclinic face groups. Each crystal unit cell has four molecules. There are two piperidine rings: one in the chair conformation and another one in the boat conformation. The piperidine nitrogen in the boat conformation is joined to the oxygen-containing chair conformation piperidine ring to produce the oxaquinuclidine ring (-N-CH2O-). Furthermore, because of the steric barrier between rings, all aryl groups are oriented in an equatorial position. The crystal network is maintained through several interactions, including C—H⋯O/N/Cl/π. The crystal void and interaction energy studies gave additional evidence of the strength of the crystal packing and intermolecular linkage. Crystal 3b has less cavity than crystal 3c, indicating that it is densely packed. The dispersion energy contribution dominates the stability, according to the analysis of the electrostatic, dispersion, and total energy frameworks. Reduced density gradient (RDG), electron localization function (ELF), and localized orbital locator (LOL) analysis were used to determine the molecular interaction, electron pair density, and maximally localized orbitals overlapping sites, respectively. This approach reveals that oxaquinuclidine ring steric hindrance and the electron densities throughout the molecules. Density function theory (DFT) provides more evidence for the ring's orientation and the molecules' reactivity. A molecular docking investigation of four essential COVID-19 proteins was carried out using these theoretical ideas. This investigation demonstrates that each protein's reactivity varies; certain proteins have more interaction with high electron density molecules (electron-donating substituent), while others have more interaction with low electron density molecules (electron-withdrawing substituent). The ADMET and drug-likeness investigations reveal that methoxy group substituted molecules perfectly correlate with the required pharmacological characteristics. The cytotoxicity of the five compounds was assessed using the HEK293T cell.

A computational approach to study optoelectronic thermoelectric behavior of ternary zinc Aluminates ZnAl2X4 (X = S, Se, Te) for low-cost energy technologies

The search for cost-effective, high-performing energy technologies has accelerated the study of new materials possessing exceptional thermoelectric qualities. This work uses a computational method to explore the thermoelectric and optoelectronic properties of ternary compounds with the goal of finding promising candidates for energy-related uses. We employ Boltzmann transport equations and density functional theory (DFT) to methodically examine the optical characteristics, electronic structure, and thermoelectric performance of ZnAl2X4 (X = S, Se, Te) compounds. The band profile reveals a semiconducting nature with direct band gap of 3.41, 3.31, 2.61 eV in ZnAl2S4, ZnAl2Se4 and ZnAl2Te4. Further, the plots of electron localization functions (ELF) provide a clear illustration of the significant hybridization of Zn-d, Al-p, and X-p states observed from the density of states. High values of optical absorbance and conductivities in UV regions confirm strong luminescent properties. The reflectance shows a red shift with increasing size and atomic no. of the chalcogenide atoms. Further, thermoelectric efficiency for these materials is estimated by calculating figure of merit values of 0.97, 0.77 and 0.716 at room temperature. Present study suggests these materials’ suitability for next-generation optical and thermoelectric devices.

Control for selective sorption of heavy metals cations with anion exchanger AB-17-8 by modifying the surface with citrate groups

The citric acid modification produces an intermediate layer on the AB-17-8:C6H8O7 surface; the layer, on one hand, is firmly secured to the surface owing to the electrostatic coupling between the citrate anion and the positively charged trimethylammonium centers of the anion exchanger surface; on the other hand, it has carbonyl groups with a local negative electron density. The sorption of heavy metals cations occurs through coordination interactions via electrostatic mechanism with local centers of negative electron density, in particular, with the carbonylic oxygen atom.

Theoretical insights into the structures and fundamental properties of pnictogen nitrides

Abstract Recent experimental advancements reported a chemical reaction between antimony and nitrogen under high temperature and high pressure, yielding crystalline antimony nitride (Sb3N5) with an orthorhombic structure. Motivated by this statement, we calculate the stability, elastic properties, electronic properties and energy density of the Cmc21 structure for pnictogen nitrides X 3N5 (X = P, As, Sb, and Bi) using first-principles calculations combined with particle swarm optimization algorithms. Calculations of formation enthalpies, elastic constants and phonon spectra show that P3N5, As3N5 and Sb3N5 are thermodynamically, mechanically and kinetically stable at 35 GPa, whereas Bi3N5 is mechanically and kinetically stable but thermodynamically unstable. The computed electronic density of states shows strong covalent bonding between the N atoms and the phosphorus group atoms in the four compounds, confirmed by the calculated electronic localization function. We also calculate the energy densities for Sb3N5 and find it to be a potentially high-energy-density material.

Pressure-induced structural, electronic, and superconducting phase transitions in TaSe3

Abstract TaSe3 has garnered significant research interests due to its unique quasi-one-dimensional crystal structure, which gives rise to distinctive properties. Using crystal structure search and first-principles calculations, we systematically investigated the pressure-induced structural and electronic phase transitions of quasi-one-dimensional TaSe3 up to 100 GPa. In addition to the ambient pressure phase (P21/m-I), we identified three high-pressure phases: P21/m-II, Pnma, and Pmma. For the P21/m-I phase, the inclusion of spin–orbit coupling (SOC) results in significant SOC splitting and changes in the band inversion characteristics. Furthermore, band structure calculations for the three high-pressure phases indicate metallic natures, and the electron localization function suggests ionic bonding between Ta and Se atoms. Our electron–phonon coupling calculations reveal a superconducting critical temperature of approximately 6.4 K for the Pmma phase at 100 GPa. This study provides valuable insights into the high-pressure electronic behavior of quasi-one-dimensional TaSe3.

Study of the Electrophysical Properties of "Surkhon-104" Grade Cotton Fibers Alloyed with \(KMnO_4\)

In this article, the physical properties of cotton fibers sort of "Surkhon-104" with thermal treatment were studied. The main results of the research are as follows. The electrophysical and photoelectrical properties of cotton fibers doped with KMnO4 were studied. The research was carried out in the temperature range of 300-360 K and voltage in the range of 0-100 V. Temperature dependence of electrical conductivity of cotton fibers was studied. It was proved that the current flowing from all samples prepared as a research object obeys Ohm's law. It was found that the photoconductivity caused by ultraviolet and visible light in the cotton fibers sample is mainly related to the formation of inter-zone electron-hole pairs. it was found that the electrical conductivity increased significantly due to the photogeneration of charge carriers. The long-term relaxation of photoconductivity was determined, which is related to the localization of electrons to Et2=Ec-1,5 eV levels.

Experimental studies of H2/Ar plasma in a cylindrical inductive discharge with an expansion region

Abstract The electrical parameters of H2/Ar plasma in a cylindrical inductive discharge with an expansion region are investigated by a Langmuir probe, where Ar fractions range from 0% to 100%. The influence of gas composition and pressure on electron density, the effective electron temperature and the electron energy probability functions (EEPFs) at different spatial positions are present. In driver region, with the introduction of a small amount of Ar at 0.3 Pa, there is a rapid increase in electron density accompanied by a decrease in the effective electron temperature. Additionally, the shape of the EEPF transitions from a three-temperature distribution to a bi-Maxwellian distribution due to an increase in electron–electron collision. However, this phenomenon resulting from the changes in gas composition vanishes at 5 Pa due to the prior depletion of energetic electrons caused by the increase in pressure during hydrogen discharge. The EEPFs for the total energy in expansion region is coincident to these in the driver region at 0.3 Pa, as do the patterns of electron density variation between these two regions for differing Ar fractions. At 5 Pa, as the discharge transitions from H2 to Ar, the EEPFs evolved from a bi-Maxwellian distribution with pronounced low energy electrons to a Maxwellian distribution in expansion region. This evolve may be attributed to a reduction in molecular vibrational excitation reactions of electrons during transport and the transition from localized electron dynamics in hydrogen discharge to non-localized electron dynamics in argon discharge. In order to validate the experimental results, we use the COMSOL simulation software to calculate electrical parameters under the same conditions. The evolution and spatial distribution of the electrical parameters of the simulation results agree well with the trend of the experimental results.

Fast photodiode arrays for high frequency fluctuation measurements of reconnecting flux ropes.

An array of compact, high-bandwidth (>200MHz) and low-cost optical photodiodes has been developed and implemented on the PHASe MApping (PHASMA) experiment. Using purpose-built electronics, an array of 16 photodetectors was constructed and used to monitor broadband (1-5MHz) fluctuations in light intensity emitted by flux ropes undergoing electron-only magnetic reconnection. These measurements reveal a swath of oscillatory behavior, including wave propagation inward toward the diffusion region at approximately the local electron Alfvén speed. Custom 3D-printed collection optics and mounting hardware allow quick reconfiguration of the array for radial or axial measurements. The electronics design is flexible enough to be used with other current-sourcing transducers, such as avalanche photodiodes; silicon photomultipliers; and infrared, x-ray, and UV photodiodes. A noise-rejecting electrical layout allows for low-noise operation close to pulsed plasma discharges. A 16-channel, 64-pixel tomographic array was constructed and initial reconstructions are presented.

WS2@FeBC assisted Fe(III)-activated percarbonate for roxarsone and tetracycline simultaneous removal: Interfacial fenton-like process enhanced by oxygen vacancies and tungsten redox

Sodium percarbonate (SPC) has garnered significant interest for its application in water decontamination via advanced oxidation processes (AOPs), however, SPC Fenton-like processes are always hindered by slow iron cyclic conversion and the production of ferric sludge, which limit their efficiency and practicality. Herein, a novel strategy was proposed to greatly improves the Fe(II)/Fe(III) cycling by utilizing oxygen vacancies (OV) in conjunction with W(IV)/W(VI) redox couples synergistically. In the optimized WS2@FeBC/Fe3+/SPC system, over 97 % removal efficiencies were achieved for both tetracycline (TC) and roxarsone (ROX) within just 10 min. Furthermore, the WS2@FeBC/Fe3+/SPC system exhibits robust performance across a broad pH range (3 to 11) and maintains high removal efficiencies above 90 % even after seven reuse cycles. Quenching experiments combined with electron paramagnetic resonance (EPR) and open-circuit potential measurements indicate that surface-adsorbed hydroxyl radicals (•OHads) and direct electron transfer are crucial for TC/ROX degradation. Density functional theory (DFT) calculations and X-ray photoelectron spectroscopy (XPS) analyses reveal that oxygen vacancies enhance H2O2 activation to produce •OHads, while sulfur vacancies accelerate the W(IV)/W(VI) redox process by mediating localized electron density around tungsten, thereby promoting the Fe(III)/Fe(II) cycling. This study provides a novel perspective on the surface interfacial reactions between reactive oxygen species (ROS) and organic pollutants, offering significant advancements in understanding and improving AOPs for water treatment.

The enhanced antiferromagnetic interaction and tunable temperature coefficient of resistivity in antiperovskite compounds Mn3−xCoxAgN (0≤x≤0.2)

The magnetic and electric evolution with the substitution level of Co element has been investigated in Mn[Formula: see text]CoxAgN. The DC magnetic measurements demonstrate that the substitution of Co for Mn enhances the antiferromagnetic (AFM) interaction and weakens the magnetic irreversibility at low temperature. The strengthening of AFM order in Mn[Formula: see text]CoxAgN has been attributed to the enhanced Co–Mn AFM interaction and weakened Co–N–Mn ferromagnetic (FM) interaction. Additionally, with the gradual increase of Co content, the temperature coefficient of resistivity (TCR) in paramagnetic (PM) region changes from a positive one to a negative one gradually. When [Formula: see text], the TCR value is only [Formula: see text]5[Formula: see text]ppm/K, which is one magnitude smaller than that of conventional standard resistor materials. The negative TCR phenomenon is closely associated with the Co-element-induced lattice disorder, which leads to the weak localization of conduction electrons.

Introducing electron correlation in solid-state calculations for superconducting states.

Analyzing the electronic localization of superconductors has been recently shown to be relevant for understanding their critical temperature [Nature Communications, 12, 5381, (2021)]. However, these relationships have only been shown at the Kohn-Sham density functional theory (DFT) level, where the onset of strong correlation linked to the superconducting state is missing. In this contribution, we approximate the superconducting gap in order to reconstruct the superconducting the one-reduced density matrix (1RDM) from a DFT calculation. This allows us to analyse the electron density and localization in the strong correlation regime. The method is applied to two well-known superconductors. Electron localization features along the electron-phonon coupling directions and hydrogen cluster formations are observed for different solids. However, in both cases we see that the overall localization channels are not affected by the onset of superconductivity, explaining the ability of DFT localization channels to characterize the superconducting ones.