Electronic Charge Research Articles

Calculate the one – expectation to electronic charge of atomic system contiun two electron

The aim of this work is to calculate the one- electron expectation value of the electronic charge of atomic system Z=2,3….7 and we compare with He atom . the electronic density function D(r1) of He atom and like ions are evaluated . using Hartree –Fock wave.

Molecular Ordering Manipulation in Fused Oligomeric Mixed Conductors for High-Performance n-Type Organic Electrochemical Transistors.

Advanced n-type organic electrochemical transistors (OECTs) play an important part in bioelectronics, facilitating the booming of complementary circuits-based biosensors. This necessitates the utilization of both n-type and p-type organic mixed ionic-electronic conductors (OMIECs) exhibiting a balanced performance. However, the observed subpar electron charge transport ability in most n-type OMIECs presents a significant challenge to the overall functionality of the circuits. In response to this issue, we achieve high-performance OMIECs by leveraging a series of fused electron-deficient monodisperse oligomers with mixed alkyl and glycol chains. Through molecular ordering manipulation by optimizing of their alkyl side chains, we attained a record-breaking OECT electron mobility of 0.62 cm2/(V s) and μC* of 63.2 F/(cm V s) for bgTNR-3DT with symmetrical alkyl chains. Notably, the bgTNR-3DT film also exhibits the highest structural ordering, smallest energetic disorder, and the lowest trap density among the series, potentially explaining its ideal charge transport property. Additionally, we demonstrate an organic inverter incorporating bgTNR-3DT OECTs with a gain above 30, showcasing the material's potential for constructing organic circuits. Our findings underscore the indispensable role of alkyl chain optimization in the evolution of prospective high performance OMIECs for constructing advanced organic complementary circuits.

Atomic-scale imaging of laser-driven electron dynamics in solids

Resolving laser-driven electron dynamics on their natural time and length scales is essential for understanding and controlling light-induced phenomena. Capabilities to reveal these dynamics are limited by challenges in interpreting wave mixing of a driving and a probe pulse, low energy resolution at ultrashort time scales and a lack of atomic-scale resolution by standard spectroscopic techniques. Here, we demonstrate how ultrafast x-ray diffraction can access fundamental information on laser-driven electronic motion in solids. We propose a method based on subcycle-resolved x-ray-optical wave mixing that allows for a straightforward reconstruction of key properties of strong-field-induced electron dynamics with atomic spatial resolution. Namely, this technique provides both phases and amplitudes of the spatial Fourier transform of optically-induced charge distributions, their temporal behavior, and the direction of the instantaneous microscopic optically-induced electron current flow. It captures the rich microscopic structures and symmetry features of laser-driven electronic charge and current density distributions.

CHIANTI—An Atomic Database for Emission Lines—Paper. XVIII. Version 11, Advanced Ionization Equilibrium Models: Density and Charge Transfer Effects

Version 11 of the chianti database and software package is presented. Advanced ionization equilibrium models have been added for low charge states of seven elements (C, N, O, Ne, Mg, Si, and S), and represent a significant improvement especially when modeling the solar transition region. The models include the effects of higher electron density and charge transfer on ionization and recombination rates. As an illustration of the difference these models make, a synthetic spectrum is calculated for an electron pressure of 7 × 1015 cm−3 K and compared with an active region observation from HRTS. Increases are seen in factors of 2–5 in the predicted radiances of the strongest lines in the UV from Si iv, C iv, and N v, compared to the previous modeling using the coronal approximation. Much better agreement (within 20%) with the observations is found for the majority of the lines. The new atomic models better equip both those who are studying the transition region and those who are interpreting the emission from higher-density astrophysical and laboratory plasma. In addition to the advanced models, several ion data sets have been added or updated, and data for the radiative recombination energy loss rate have been updated.

Incorporation of Gold Nanoparticle into ZnO Electron Transport Layer to Improve Performance of Hybrid Bulk Heterojunction Solar Cell

Abstract We have investigated the effect of localized surface plasmon resonance (LSPR) from gold nanoparticles incorporated into the electron transport layer (ETL) of zinc oxide (ZnO) on charge carrier transport in order to improve the performance of inverted hybrid bulk-heterojunction solar cells. Synthesis of gold nanoparticles capped by 3-mercaptopropionic acid (AuMPA) and oleylamine (AuOA) was carried out by use of the reduction method and the fabrication of solar cell device with the configuration of ITO/ZnO:AuNPs/P3HT:PCBM/PEDOT:PSS/Ag was done by spin coating and thermal evaporation techniques. The absorbance spectra show a plasmonic peak of AuMPA in solution at 521 nm, while AuOA has a plasmonic peak at 531 nm, with both solutions showing a red-wine color. In our investigation, the incorporation of AuMPA about 2.65wt% or AuOA about 3.5 wt% in the ZnAc solution is quite stable. With the addition of 1.77 wt% AuMPA, the fabricated devices show a significant improvement at short circuit condition (JSC) from 46.67 mA/cm2 to 83.11 mA/cm2, resulting in an increase in power conversion efficiency (PCE) from 5.64% to 9.00% under the illumination of 100 mW/cm2 simulated solar irradiation. While the AuOA addition of 2.65 wt%, the JSC increased from 22.67 mA/cm2 to 44.12 mA/cm2 along with an improvement of PCE from 2.71% to 5.32%. The experiment results suggest that the electron mobility or charge carrier transport to the indium tin oxide (ITO) cathode is improved by the local electric field enhancement around the zinc oxide (ZnO) electron transport layer due to the effect of gold nanoparticles (AuNPs).

Bay-substituted Perylene diimides (PDIs) as redox mediators in dye-sensitized solar cells and active electrode material in supercapacitors

In recent years, innovations in materials design have improved the optoelectronic properties of advanced materials and facilitated their efficient utilization. A significant amount of research has been conducted on developing perylene diimide (PDI) dyes for their use in various energy-related applications. In the present work, we have synthesized bay-substituted PDI derivatives and explored their dual applications in energy harvesting and storage devices. The nucleophilic substitution reaction of 1,7/1,6-brominated Val-PDI was performed by using 2-naphthol (N) and its Nitrogen analogue 8-hydroxy quinoline (Q) for analysing the effect of N-heterocycle at the bay position. The prepared 1,7 (N1/Q1) and 1,6 (N2/Q2) PDIs underwent thorough photophysical and electrochemical analyses and their structures were optimized through density functional theory (DFT) using B3LYP approach with a 6-31+G (d,p) basis set. Although all the prepared bay-substituted PDIs showed reasonable redox activity, N1 was chosen as an electrolyte dopant in dye-sensitized solar cells (DSSC) owing to its band alignment. This aided in enhanced electron lifetime and charge transfer properties, which led to an enhanced efficiency of 2.04 % while the conventional DSSC delivered only 1.84 % at 200 W m−2 illumination. Additionally, the symmetrical supercapacitor fabricated by using Q1 as electrode material generated a high specific capacitance of 146.54 F g−1. Thus, the proposed work opens avenues for the utility of bay-substituted PDI derivatives for organic electronic applications.

Structural Modified Coumarin Fused Triazole Analogues for Fe3+ Metal Ion Detection: A Comprehensive Photophysical and Fluorescent Chemosensor Study

This study investigates the potential of coumarin fused thiadiazole (CTR-1 and CTR-2) derivatives as chemosensors for Fe3+ ions detection. The photophysical and solvatochromic properties were examined using spectroscopic and theoretical techniques. Key parameters such as the energy bandgap, chemical hardness, softness, electronegativity, chemical potential, and electronic charge of electrophilic groups were computed using frontier molecular orbitals and compared with experimental results. Molecular electrostatic potential map studies indicated a strong electrophilic site in the molecules. Fluorescence quenching techniques demonstrated that both CTR-1 and CTR-2 exhibit strong, selective, and sensitive interactions with Fe3+ ions, with detection limits of 4.15 μM for CTR-1 and 5.02 μM for CTR-2, and rapid detection times of less than 6.5 minutes. Intramolecular interactions between the chemosensors and Fe3+ ions were analyzed using density functional theory and spectroscopic techniques, revealing a 1:1 binding ratio. These findings suggest that CTR-1 and CTR-2 are effective chemosensors for detecting Fe3+ ions.

The effects of crystal orientation and common coal impurities on electronic conductivity in copper–carbon composites

The electronic conduction properties of copper–graphene composite materials including common coal impurities are studied. Exploring the transport properties for three crystallographic orientations [(111), (110), and (100)] of copper in copper–graphene composites, a strong orientational dependence on electronic conductivity is shown. Graphene exhibits near-ideal registries for (111) and (110) orientations, forming a connected network between grains that enables efficient carrier transport. The influence of non-carbon elements: nitrogen (N), oxygen (O), and sulfur (S) in graphene, representing possible structures in coal-based graphene are investigated. N, O, and S in graphene negatively impact the composite’s electronic conductivity relative to pristine graphene. A new method is introduced for visualizing the spatial distribution of electrical conduction activity in materials using the square of the electronic charge density near the Fermi level, based on the work of Mott. We call this technique the N2 method.

Bismorpholin-4-ium tetrabromo-cadmium metal-organic single crystal delivering Crystal structure, physicochemical properties and Characterizations for Optoelectronic Applications

For the development of nonlinear optical (NLO) materials, compositions of cadmium chloride (CC) and Morpholinium bromide (MB) molecules were utilized to form metal-organic materials. Morpholinium bromide was incorporated with cadmium metal to have electron charge transfer by constructing acentric structures that take advantage of strong third-order nonlinear optical properties. Bis Morpholinium cadmium bromide (BMCB) crystals were synthesized by a slow evaporation method (SEST). The BMCB crystal belongs to monoclinic P21/c space group with four molecules in the unit cell (a=6.7607(4) Å, b=16.5811(2) Å, c=14.9744(2) Å, β=94.136(3) ° and Z=4). The grown BMCB crystal phase purity and crystallinity were further investigated using powder X-ray diffraction (PXRD) analysis. Using Fourier transform infrared (FTIR) spectroscopy, the functional groups and their vibrational states were evaluated. From the results obtained from UV-vis-NIR spectral analysis, it is clear that the title compound is transparent in the visible range with the lower cut-off wavelength of 254 nm. The TG-DTA measurement has been used to evaluate thermal stability. Microhardness measurements were carried out to evaluate the mechanical stability of the grown crystal. The third-order nonlinear optical (NLO) characteristics were studied using Z-scan technique. The grown crystal exhibits outstanding third-order NLO response and wide laser damage threshold (LDT), which are crucial characteristics for developing practical NLO devices. The findings consequently open a novel path for the logical design of enormous, thermally stable and NLO-active metal-organic complexes for NLO applications.

Single crystal structure features, optimization of ultrasonic conditions, density functional theory studies, and antibacterial activity of a new organic compound

The synthesis of a novel water-soluble organic compound, N’-acetyl-4-nitrobenzohydrazide, was successfully achieved using hydrothermal and sonochemical methods. The resulting products, denoted as 1 and 2, were obtained as single crystals and powder, respectively. Characterization of the crystals through single-crystal X-ray diffraction (SC-XRD) indicated a monoclinic system with space group -P 2yn. Elemental analysis (CHN), energy-dispersive X-ray spectrometer (EDS), Fourier transform infrared spectroscopy (FT-IR), thermal analysis (TGA/DTA), and powder X-ray diffraction pattern (PXRD), were utilized to analyze the molecular structure of 1 and 2, confirming their identical nature. Furthermore, scanning electron microscopy (SEM) was employed to examine the surface morphology of compounds 1 and 2, revealing distinct morphological features and varying particle dimensions. The impact of time, temperature, and ultrasonic energy was examined to optimize the morphology and particle size of compound 2. A density functional theory (DFT) study was performed to find the role of intramolecular hydrogen bond (IHB) interactions on the capability of the different tautomers of newly synthesized organic compounds. Various properties such as total energies of tautomers, energies of the most important molecular orbitals, electronegativity, thermodynamic functions, molecular electrostatic potential (MEP) maps, electron charge densities, and aromaticity were computed. The antimicrobial activity of 1, and 2 have been evaluated against one Gram-positive (Staphylococcus aureus, ATCC 25923) and one Gram-negative (Escherichia coli, ATCC 25922) using the disc diffusion method. The analysis of the inhibition zones revealed that 2 exhibit enhanced antibacterial efficacy compared to 1. This observation suggests that particle size reduction may contribute to increased antibacterial activity, potentially due to enhanced interaction with bacterial targets.

Combined DFT, Monte Carlo and Molecular Docking Studies of Benzene-1,x-diol O,Oʹ-diacetates (x = 2, 3, 4)

In this work, we report detailed computational studies of a series of isomeric compounds, namely benzene-1,2-diol O,Oʹ-diacetate (1), benzene-1,3-diol O,Oʹ-diacetate (2) and benzene-1,4-diol O,Oʹ-diacetate (3), using the DFT/B3LYP/6-311++G(d,p) basis set. The electronic and potential corrosion inhibition properties toward Fe and Cu of 1–3 were revealed. The Monte Carlo simulations were applied to reveal adsorption of the studied compounds on the Fe(110) and Cu(111) surfaces. It was established that all the studied compounds exhibit good molecule-to-metal electron charge transfer for both metals, of which compound 3, followed by 1, exhibit the best results. The Monte Carlo simulations predicted that compound 2 exhibits the lowest adsorption energy with the Fe(110) surface, while the same energy absolute value is about two times lower for the Cu(111) surface. This allowed to conclude that 2 is the most promising candidate among the series of the studied compounds for inhibiting corrosion on both Fe and Cu. Compounds 1–3 were probed in silico as potential inhibitors of a series of the SARS-CoV-2 proteins. The best activity was revealed against Nonstructural protein 3 (Nsp3_range 207–379-MES).

Recent advances in cadmium sulfide (CdS)-based photocatalysts

Organic compounds from different industries produce a range of problematic pollutants in wastewater. Cadmium sulfide (CdS) based photocatalyst as a typical photocatalytic material, due to its high efficiency and stability, shows great potential in the field of environmental restoration, which has strong visible light absorption, suitable band energy level and excellent electron charge transport performance. Research on degradation of organic pollutants using cadmium sulfide (CdS) based photocatalyst has made significant progress. In order to improve the rate and ability of cadmium sulfide (CdS) based photocatalyst to degrade pollutants, this paper introduces various strategies to modify the shape and structure of photocatalyst to improve its performance. In addition, the reaction conditions were optimized, and the mechanism of photocatalytic degradation was discussed. In conclusion, the research of cadmium sulfide based photocatalysts provides valuable insights for the degradation of organic pollutants and offers hope for future application in ecological environmental protection.

Computational analysis of 1T-MoS2: Probing the interplay of layer-dependent electronic structure, quantum capacitance, charge density and mechanical properties

To meet the high energy demand of society, a conversion to renewable energy sources has become essential and energy should be appropriately stored for future use. This has led to the development of energy-storing devices such as supercapacitors (SCs). To enhance capacitive behavior, the concept of quantum capacitance (CQ) is unveiled, which results from the confinement of electrons in their energy states. In this work, 1T phase of MoS2 is studied as it has received a lot of attention because of its wide applications in the energy storage devices and electronics. Here, the electronic structure, CQ and surface charge density (σ) of one, two and three-layered structures of 1T phase is studied using Density Functional Theory. No bandgap is obtained in the Density of States (DOS) and the bands plot of 1T structure indicates their metallic character and the DOS is continuous in all three layers. The CQ of three-layered structure dominates over the other two layers throughout the potential window. The larger CQ and σ values are obtained as 1718.06 μF cm−2 and -1299.50 μC cm−2 for three-layered structure at −0.27 V and −1 V respectively. For analyzing the mechanical strength, Young's modulus is evaluated for optimized structure by applying uni-axial strain. The value is obtained as 177.37 GPa, which is a measure of elastic deformation behavior. The results suggest that the capacitive performance of 1T MoS2 for SC applications is better and it can function as flexible cathode material for asymmetric SC applications.

Engineering ceria oxide with nickel doping and rich oxygen vacancies for enhanced electrocatalytic degradation of aromatic organics

Aromatic dyes are widely applicable in the textile, leather, and ink industries yet receive serious contamination issues to water bodies, soil, and even air. Herein, we develop an efficient electrocatalytic oxidation method for degrading aromatic dyes via developing supportive CeO2-based electrode materials decorating with highly dispersive Ni and rich oxygen vacancies. The decorating Ni species are in situ converted from a composite of CeO2 nanocrystals and formamide-derived polyaminoimidazole (PAI)-coordinated Ni to ensure the high dispersion of Ni species. The decomposition of PAI ligands also helps to create the localized reductive atmosphere for the generation of rich surface oxygen vacancies, which further benefits the enhancement of electronic conductivity and charge transport ability. The effects of Ni doping concentrations, Rhodamine B (RhB, as a simulating aromatic dye) concentrations, pH of RhB solution, types and concentrations of electrolytes, and working current densities on the degradation performance are comprehensively investigated. Electrocatalytic measurements reveal that the CeO2 catalyst with optimal Ni concentration and fine single-crystal sizes of 5.5 ± 0.03 nm (termed as Ni0.025-CeO2-x) exhibits very promising degradation efficiency (96.9 %) and structural durability (repeated use for 5 cycles with limited activity decrease).

Investigation of ELectrochemical Behavior of Ferri/Ferrocyanide Redox on Carbon Paste Based Electrodes for Mercury (II) Electrochemical Sensor

The electrochemical characterisation of the materials used to make sensors is mostly based on the cyclic voltametry method. Cyclic voltametry is an electrical method for the dynamic study of electrochemical systems. Through a reversible potential sweep, the material is studied in contact with the ferri/ferrocyanide. Ferri/Ferrocyanide is one of the most studied chemical compounds in electrochemistry and photo-electrochemistry because of its singular known and controlled reactivity. The appearance of voltamorams and mathematical expressions make it possible to collect the information necessary for understanding the reaction. An electrode material is considered active if it shows a reversible peak in contact with the redox marker in cyclic voltametry. The mechanism of the reaction is also assessed using the peak potential difference ΔEp. The nature of the mass transport is determined by the anodic and cathodic peak current ratio Ipa/Ipc. The aim of this work is to compare the electrochemical activity of the Feri/Ferrocyanide couple achieved with carbon paste-based electrodes for application to the electrochemical sensor. The study of the peak potential difference ΔEp showed that the composition of the electrode material influences the reaction mechanism at the interface. Material transport and electronic charge transfer are impacted by complex phenomena. By studying the electrical quantities potential difference ΔEp, formal standard potential E° and current ratio Ipa/Ipc, the electrochemical sensors developed can be optimised.

Theoretical Studies of the Electronic and Thermoelectric Properties of PrIn3 and NdIn3 in Cubic Phase

The electronic and thermoelectric properties of AB3 (A =Pr, Nd and B=In) materials (crystallizing in the cubic structure) having space group Pm-3m (221) are studied using B3PW91 hybrid functional through the Full-Potential Linear Augmented Plane Wave (FP-LAPW) approach within the framework of Density Functional Theory (DFT). The calculated lattice parameters for PrIn3 and NdIn3 are 4.5668 Å and 4.5539 Å respectively. Electron-electron correlation effect is due to the 4f orbitals present in these materials and therefore, with the use of B3PW91 hybrid functional, band structure and density of states are calculated. When analyzing electron charge density, these materials showed a stronger ionic character. Band structure and density of state analysis confirms the metallic nature of the materials. Using the semi-empirical Boltzmann approach implemented in the BoltzTraP code, the thermoelectric parameters, such as Seebeck coefficient, figure of merit, electrical conductivity per relaxation time, and electronic thermal conductivity per relaxation time as a function of chemical potential, were computed at 500 K temperature gradient. PrIn3 showed highest Seebeck coefficient value, 50.68 μV/K among these compounds. The peak value of electrical conductivity per relaxation time and electronic thermal conductivity per relaxation time among these compounds is calculated for NdIn3 is 2.43 x 1020 1/Ωms and 22.50×1014 W/mKs.

Model and simulations of the effects of polyelectrolyte-coated electrodes in capacitive deionization.

The problem of ion transport in porous media is fundamental to many practical applications such as capacitive deionization, where ions are electrostatically attracted to a porous electrode and stored in the electric double layer, leaving a partially desalinated solution. These electrodes are functionalized to achieve maximum efficiency: it is intended that for each depleted electron one ion is removed. For this purpose, the surface is coated with a polyelectrolyte layer of the same sign as the electronic charge. In this work, the movement of ions from the solution to the soft or polyelectrolyte-coated electrodes is studied. For this purpose, a one-dimensional model is used to study the electric and diffusive fluxes produced by the application of an electric field and the storage of these ions in the micropores. The partial differential equationsgoverning the process are numerically solved using the explicit Euler method. The results of the model indicate that the number of ions removed using soft electrodes is approximately 15% greater than that achieved with bare electrodes. Ion adsorption kinetics show that coated electrodes provide slightly slower adsorption compared to bare electrodes. Regarding the charging time of the micropores, it can be seen that it is a faster process (characteristic time of 100s) compared to the time in which the ion concentration reaches equilibrium: electromigration is faster than diffusion. Comparing the situations with and without polyelectrolyte coating, it is observed that saturation in the micropores is reached earlier when the electrodes are coated. Concerning the cell geometry, it has been found that the characteristic time is proportional to the length of the spacer and inversely proportional to the length of the electrodes. With regard to microporosity, the rate of the process is approximately constant, irrespective of the number of micropores. Moreover, the number of adsorbed ions strongly depends on their initial concentration. Finally, the analysis of the ionic diffusion coefficient is determinant in the kinetics of the process: Taking into account the tortuosity of the porous electrode, which directly affects the diffusion in the channel, is fundamental to obtain model predictions close to reality.

Impact of surface hydrophilicity on the ordering and transport properties of bicontinuous microemulsions.

Microemulsions (MEs) have many industrial applications, where recent developments have shown that MEs can be utilized for electrochemical applications, including potentially in redox flow batteries. However, understanding the structure and dynamics of these systems, including at a surface, is needed to direct and rationally control their electrochemical behavior. While bulk solution measurements have provided insight into their structure, their assembly at an interface also impacts the electron (to the electrode) and ion (across the surfactant) charge transfer processes in the system. To address this shortcoming, neutron reflectivity experiments and molecular simulations have been completed that document the near surface structure of a series of deuterated water (D2O)/polysorbate-20/toluene MEs on hydrophilic and amphiphilic surfaces. These results show that the microemulsions form complex layered structures near a hard electrode surface, where most layers are not purely one component. Decreasing the D2O concentration in the ME increases the number of and purity of the layers established on the solid surface. These lamellar-type layers transition from the surface to the bulk microemulsion as a series of mixed layers (i.e., containing oil, water, and surfactant) that are consistent with perforated lamellae. Additionally, these mixed lamellae appear to become more perforated with oil and water pathways on an amphiphilic surface. The purity and thickness of these layers will influence the accessibility of an electrode by redox active species, as well as ion transport required to satisfy the electroneutrality condition.

Theory of Classical Electrodynamics with Topologically Quantized Singularities as Electric Charges

AbstractA theory of classical electrodynamics, where the only admissible electric charges are topological singularities in the electromagnetic field, is formulated. Charge quantization is accounted by the Chern theorem, such that Dirac magnetic monopoles are not needed. The theory allows positive and negative charges of equal magnitude, where the sign of the charge corresponds to the chirality of the topological singularity. Given the trajectory of the singularity, one can calculate electric and magnetic fields identical to those produced by Maxwell's equations for a moving point charge, apart from a multiplicative constant factor related to electron charge and vacuum permittivity. The theory is based on the relativistic Weyl equation in frequency‐wavevector space, with eigenstates comprising the position, velocity, and acceleration of the singularity, and eigenvalues defining the retarded position of the charge. From the eigenstates, one calculates the Berry connection and the Berry curvatures, and identifies the curvatures as electric and magnetic fields.

DFT insight into the structural, vibrational, and electronic properties of thin [110] Ge nanowires as anodic material for Li batteries

Germanium nanowires could be used to improve as anodic materials since their charge rate is better than that of the current graphite electrodes. In this work, we present a Density Functional Theory study of the effect of interstitial Li atoms on the vibrational, electronic, and mechanical properties of ultrathin hydrogen-passivated Ge nanowires (HGeNWs) with diamond structure, grown along the [110] crystallographic direction, and with a diameter of ∼14.4 Å. The interstitial Li atoms were placed at the tetrahedral positions (Td) reported as the more favorable ones. The phonon band structure of the HGeNWs reveals the existence of high frequency vibrations due to the hydrogen atoms at the nanowire surface. The effect of one interstitial Li atom in the nanowire leads to the apparition of three flat phonon bands almost independent of the collective vibrational states of the nanowire, reflecting a weak interaction between the Li atom and the neighboring ones; and a shift of the high vibrational modes to lower frequencies that results in more dispersive states. The electronic band structure confirms a transition from semiconducting to metallic behavior by adding a single Li interstitial atom per unit cell. The formation energies indicate that the nanowires with interstitial Li atoms are stable, and the average binding energy per Li atom slightly increases as a function of the concentration of Li atoms. The insertion of Li atoms in the nanowire leads to a volumetric expansion, without fracture or broken bonds. Even more, the redistribution of the electronic charge due to the Li atoms give the Ge-Ge bonds more axial elasticity and the values of the modulus of Young are almost constant for all studied concentrations of Li atoms. These theoretical results indicate an improvement of mechanical and electronic properties of Ge nanowires through the addition of interstitial Li atoms that could be important for their use as anodes in rechargeable Li batteries.