Theoretical study of the electronic and optical properties of a composite formed by the zeolite NaA and a magnetite cluster

• Joel Antúnez-García,
• Roberto Núñez-González,
• Vitalii Petranovskii,
• H’Linh Hmok,
• Armando Reyes-Serrato,
• Fabian N. Murrieta-Rico,
• Mufei Xiao and
• Jonathan Zamora

Beilstein J. Nanotechnol. 2025, 16, 44–53, doi:10.3762/bjnano.16.5

• magnitude of the largest vector in charge density Fourier expansion is Gmax = 12.0. The energy to separate the valence states of the core states was set at a value of −7.5 Ry; thus, the Al [1s2 2s2], O [1s2], Si [1s2 2s2], Na [1s2], and Fe [1s2 2s2 2p6] electronic states are considered as core states, and

Interaction of graphene oxide with tannic acid: computational modeling and toxicity mitigation in C. elegans

• Romana Petry,
• James M. de Almeida,
• Francine Côa,
• Felipe Crasto de Lima,
• Diego Stéfani T. Martinez and
• Adalberto Fazzio

Beilstein J. Nanotechnol. 2024, 15, 1297–1311, doi:10.3762/bjnano.15.105

• configuration in water without TA. Figure 4a and Figure 4b show the charge density plot of the functions f+ and f− of GO before and after NPT MD simulation in an aqueous environment at 300 K. We observed an augmentation of sheet folding and the occurrence of broken bonds, which increased the reactivity of the

Ca_n neutral clusters: a two-step G₀W₀ and DFT benchmark

• Sunila Bakhsh,
• Sameen Aslam,
• Muhammad Khalid,
• Muhammad Sohail,
• Sundas Zafar,
• Sumayya Abdul Wadood,
• Kareem Morsy and
• Muhammad Aamir Iqbal

Beilstein J. Nanotechnol. 2024, 15, 1010–1016, doi:10.3762/bjnano.15.82

• functionals, as it can be more efficient in terms of computational resources and time. The threshold for the force was set at 0.1 eV/Angstrom for better convergence, whereas the charge density difference tolerance, which is essential for convergence, was set at a value of 10−9. The ABACUS code employs the

Recent progress on field-effect transistor-based biosensors: device perspective

• Billel Smaani,
• Fares Nafa,
• Mohamed Salah Benlatrech,
• Ismahan Mahdi,
• Hamza Akroum,
• Mohamed walid Azizi,
• Khaled Harrar and
• Sayan Kanungo

Beilstein J. Nanotechnol. 2024, 15, 977–994, doi:10.3762/bjnano.15.80

• . The first transduction mechanism is known as charge modulation, in which charged biomolecule species bind to the surface of the gate insulator and modify the charge density of the channel surface, and thus the surface conductivity by Coulomb interaction. This acts as a gating mechanism, and

• coupling [55]. The variation of capacitance depends on the intrinsic charge density and the dielectric constant of the target biomolecule [48]. The cavity specification and thereby the sensor device design is also related to the diameter of targeting species, which varied from micro- to nanoscale (Figure 4

Exploring surface charge dynamics: implications for AFM height measurements in 2D materials

• Mario Navarro-Rodriguez,
• Andres M. Somoza and
• Elisa Palacios-Lidon

Beilstein J. Nanotechnol. 2024, 15, 767–780, doi:10.3762/bjnano.15.64

• a semi-infinite medium with permittivity ε2 and bulk conductivity σ2 embedded in a medium with permittivity ε1 and conductivity σ1. A well-known key feature is that, for an homogeneous bulk system, an arbitrary initial charge density, ρ(r, t = 0), decays in time as ρ(r, t) = ρ(r, t = 0)·exp(−t/τ

• to avoid possible singularities, we assume that all non-negligible charge density is located in a region of height a inside the sample (from z = 0 + ε→0+ to z = −a, see Figure 6). We note that, as long as a is finite, we must handle three-dimensional quantities (charge density and conductivity). Only

• , the two-dimensional charge density is defined as n(x, y, t) = lima→0aρ(x, y, z = 0, t). Now, applying charge conservation (continuity equation), Ohm’s law, and Gauss’ theorem to the gray surface element in the sample plotted in Figure 6 leads to [78]: Ez(x, y, z, t) is the z component of the electric

Laser synthesis of nanoparticles in organic solvents – products, reactions, and perspectives

• Theo Fromme,
• Sven Reichenberger,
• Katharine M. Tibbetts and
• Stephan Barcikowski

Beilstein J. Nanotechnol. 2024, 15, 638–663, doi:10.3762/bjnano.15.54

• the ionic strength of the added salts and the obtained gold particle size (Figure 2). The surface oxidation increased with the anion’s surface charge density until a plateau of around 60% was reached. A further increase in ionic strength showed no change in surface oxidation, which was attributed to

Study of the reusability and stability of nylon nanofibres as an antibody immobilisation surface

• Inés Peraile,
• Matilde Gil-García,
• Laura González-López,
• Nushin A. Dabbagh-Escalante,
• Juan C. Cabria-Ramos and
• Paloma Lorenzo-Lozano

Beilstein J. Nanotechnol. 2024, 15, 83–94, doi:10.3762/bjnano.15.8

• an environment of high ion concentration capable of interacting with any charge density group, disrupting the hydrophobic bonds between protein A/G and antibody and the hydrogen bonds between protein A/G and nylon, as well as the bare nylon nanofibres. Results of stability study As this system is

Berberine-loaded polylactic acid nanofiber scaffold as a drug delivery system: The relationship between chemical characteristics, drug-release behavior, and antibacterial efficiency

• Le Thi Le,
• Hue Thi Nguyen,
• Liem Thanh Nguyen,
• Huy Quang Tran and
• Thuy Thi Thu Nguyen

Beilstein J. Nanotechnol. 2024, 15, 71–82, doi:10.3762/bjnano.15.7

• positively charged quaternary ammonium groups of BBR, increasing the charge density of the blend solution. As the higher charged solution jet, the elongation force imposed on the jet was higher, forming smaller fibers [3][34]. Interestingly, although the same amount of BBR drug was incorporated in the BBR

Density functional theory study of Au-fcc/Ge and Au-hcp/Ge interfaces

• Olga Sikora,
• Małgorzata Sternik,
• Benedykt R. Jany,
• Franciszek Krok,
• Przemysław Piekarz and
• Andrzej M. Oleś

Beilstein J. Nanotechnol. 2023, 14, 1093–1105, doi:10.3762/bjnano.14.90

• provide surface energy details for gold and germanium crystals and the charge density differences for the Au/Ge heterostructures. Methodology Interfacial energy and the work of separation in DFT calculations In contrast to the bulk phase of a material, the surface atoms have an incomplete set of neighbors

• Au atom (the difference arises from different number of unbound germanium electrons in a given crystal surface). Even deeper insight into the formation of these bonding states can be gained by investigating the charge density and charge redistribution at the interface. Figure 12a shows the charge

• accumulation (yellow) and charge depletion (light blue) regions with respect to separate Ge and Au slabs terminated with vacuum (see Appendix B for details). One can observe charge accumulation between the interface Ge and Au atoms, as expected for bond formation. Figure 12b presents the charge density map for

Isolation of cubic Si₃P₄ in the form of nanocrystals

• Polina K. Nikiforova,
• Sergei S. Bubenov,
• Vadim B. Platonov,
• Andrey S. Kumskov,
• Nikolay N. Kononov,
• Tatyana A. Kuznetsova and
• Sergey G. Dorofeev

Beilstein J. Nanotechnol. 2023, 14, 971–979, doi:10.3762/bjnano.14.80

• , and for charge density at 240 Ry. IR spectra of Si NPs (a) upon etching and (b) before etching. XRD diffraction patterns of (a) Si, (b) SP900, (c) SP670, and (d) SP400. The asterisk denotes a peak from the copper admixture, as discussed in the main text. The vertical lines correspond to the

Bismuth-based nanostructured photocatalysts for the remediation of antibiotics and organic dyes

• Akeem Adeyemi Oladipo and
• Faisal Suleiman Mustafa

Beilstein J. Nanotechnol. 2023, 14, 291–321, doi:10.3762/bjnano.14.26

• semiconductor and a noble metal with an appropriate work function. A unidirectional charge transfer is enabled by the Schottky potential barrier, increasing charge density and separation [72]. Shen et al. [166] created a Schottky junction by synthesising NiSe2 nanosheets on top of BiVO4 nanosheets using a

Batch preparation of nanofibers containing nanoparticles by an electrospinning device with multiple air inlets

• Dong Wei,
• Chengwei Ye,
• Adnan Ahmed and
• Lan Xu

Beilstein J. Nanotechnol. 2023, 14, 141–150, doi:10.3762/bjnano.14.15

• shrink and bend as much as possible, and the change of external electric field would interact with the accumulated charges on the polymer fluid surface, making the charge density on the charged fluid surface uneven. Accordingly, the formulas to calculate these three forces are as follows: where ρ is the

LED-light-activated photocatalytic performance of metal-free carbon-modified hexagonal boron nitride towards degradation of methylene blue and phenol

• Nirmalendu S. Mishra and
• Pichiah Saravanan

Beilstein J. Nanotechnol. 2022, 13, 1380–1392, doi:10.3762/bjnano.13.114

• also increased the availability of charge carriers in MBN-80 (Nd: 2.97 × 1019 cm−3) which was found to be significantly greater than that in HBN (Nd: 7.38 × 1018 cm−3). The increased charge density in MBN could be attributed to the accumulation of electrons over the carbon atom which aids in the

Application of nanoarchitectonics in moist-electric generation

• Jia-Cheng Feng and
• Hong Xia

Beilstein J. Nanotechnol. 2022, 13, 1185–1200, doi:10.3762/bjnano.13.99

• 4.0. (b, c) Cross-sectional SEM images of a Ni–Al LDH film. Figure 4b and 4c were adapted from [52]. This article was published in Nano Energy, vol. 70, by J. Tian; Y. Zang; J. Sun; J. Qu; F. Gao; G. Liang, “Surface charge density-dependent performance of Ni–Al layered double hydroxide-based flexible

Biomimetic chitosan with biocomposite nanomaterials for bone tissue repair and regeneration

• Se-Kwon Kim,
• Sesha Subramanian Murugan,
• Pandurang Appana Dalavi,
• Sebanti Gupta,
• Sukumaran Anil,
• Gi Hun Seong and
• Jayachandran Venkatesan

Beilstein J. Nanotechnol. 2022, 13, 1051–1067, doi:10.3762/bjnano.13.92

• deacetylation in the chitosan, the positive charge density increases, which results in high electrostatic interaction which electrically stimulate the osteoblasts to proliferative and differentiate [46][47][48]. Chitosan biomaterials containing graphene oxides were used as substrates for the generation of

Effects of focused electron beam irradiation parameters on direct nanostructure formation on Ag surfaces

• Jānis Sniķeris,
• Vjačeslavs Gerbreders,
• Andrejs Bulanovs and
• Ēriks Sļedevskis

Beilstein J. Nanotechnol. 2022, 13, 1004–1010, doi:10.3762/bjnano.13.87

• the irradiation process. If the electric field, which causes the movement of metal ions, was centred around the focus of the EB where the negative charge density is the highest, moving the focus above the surface would have increased the electric field component in a positive direction along the z

Theoretical investigations of oxygen vacancy effects in nickel-doped zirconia from ab initio XANES spectroscopy at the oxygen K-edge

• Dick Hartmann Douma,
• Lodvert Tchibota Poaty,
• Alessio Lamperti,
• Stéphane Kenmoe,
• Abdulrafiu Tunde Raji,
• Alberto Debernardi and
• Bernard M’Passi-Mabiala

Beilstein J. Nanotechnol. 2022, 13, 975–985, doi:10.3762/bjnano.13.85

• 2 × 2 × 2 Monkhorst–Pack grid, while convergence thresholds of 10−8 Ry and 10−3 Ry/Bohr have been adopted for the total energy and atomic forces, respectively. The plane wave basis set used to represent the Kohn–Sham (KS) orbitals has a kinetic energy of 50 Ry with 500 Ry as the charge density. The

• is calculated as follows: First, the charge density is obtained through a self-consistent DFT calculation with 1s core hole on the absorbing oxygen atom, and the cross section is then calculated for a given polarization direction using the Lanczos method and the continued fraction [45]. This approach

• does not require an explicit calculation of empty states and is very fast since only the charge density is needed [34]. Our supercell of size 2 × 2 × 2 (96 atoms) is sufficiently large to avoid the interaction between periodic images of the absorbing atom. In fact, a smaller supercell size of 72 atoms

Modeling a multiple-chain emeraldine gas sensor for NH₃ and NO₂ detection

• Hana Sustkova and
• Jan Voves

Beilstein J. Nanotechnol. 2022, 13, 721–729, doi:10.3762/bjnano.13.64

• molecular properties of polyaniline have been studied by quantum mechanical means in [4][8]. The band structure was calculated by Reis et al. [9], together with transmittance, electrical current flow, and charge density. For these calculations, density functional theory (DFT, [10]) based on the generalized

The effect of metal surface nanomorphology on the output performance of a TENG

• Yiru Wang,
• Xin Zhao,
• Yang Liu and
• Wenjun Zhou

Beilstein J. Nanotechnol. 2022, 13, 298–312, doi:10.3762/bjnano.13.25

• Normal University, Neijiang 641100, China 10.3762/bjnano.13.25 Abstract In this work, the effect of charge density and nanomorphology of a metal tip on the output performance of a triboelectric nanogenerator (TENG) is studied. The basic working principle of the TENG is charge transfer after separation

• concentration, and temperature during the electrodeposition of copper. The samples were characterized using XRD and SEM. The output performance of the TENG is closely related to the size, charge density distribution, and shape of the metal nanoparticles. Keywords: charge density; green energy; metal

• charge density [35][36][37], (2) reduction of the impact of the external environment on TENGs [38][39], (3) enhancement of the surface charge density, including active charge pumping and intercalation of a charge trap layer [40][41], and (4) increase of the number of TENG units [42][43]. In order to

Plasma modes in capacitively coupled superconducting nanowires

• Alex Latyshev,
• Andrew G. Semenov and
• Andrei D. Zaikin

Beilstein J. Nanotechnol. 2022, 13, 292–297, doi:10.3762/bjnano.13.24

• relation and are linked to the charge density and the phase operators and as Physically, represents the magnetic flux operator, while the operator is proportional to that for the total charge that has passed through the point x of the i-th wire up to the same time moment t, that is, As we already

Engineered titania nanomaterials in advanced clinical applications

• Padmavati Sahare,
• Paulina Govea Alvarez,
• Juan Manual Sanchez Yanez,
• Gabriel Luna-Bárcenas,
• Samik Chakraborty,
• Sujay Paul and
• Miriam Estevez

Beilstein J. Nanotechnol. 2022, 13, 201–218, doi:10.3762/bjnano.13.15

• found that nps smaller than 100 nm produce more ROS due to their higher surface area [29]. Properties of nps such as surface charge density and zeta potential are influential in determining their reactivity, agglomeration properties, interaction with cells, stability in complex media, and adsorption of

Topographic signatures and manipulations of Fe atoms, CO molecules and NaCl islands on superconducting Pb(111)

• Carl Drechsel,
• Philipp D’Astolfo,
• Jung-Ching Liu,
• Thilo Glatzel,
• Rémy Pawlak and
• Ernst Meyer

Beilstein J. Nanotechnol. 2022, 13, 1–9, doi:10.3762/bjnano.13.1

• . Importantly, STM images on both substrates revealed local maxima between individual CO molecules constituting the chains like on Pb(110). These observations were suggested to be related to a charge density perturbation resulting from substrate-mediated attractive interaction between CO molecules. Note also

Biocompatibility and cytotoxicity in vitro of surface-functionalized drug-loaded spinel ferrite nanoparticles

• Sadaf Mushtaq,
• Khuram Shahzad,
• Tariq Saeed,
• Anwar Ul-Hamid,
• Bilal Haider Abbasi,
• Nafees Ahmad,
• Waqas Khalid,
• Muhammad Atif,
• Zulqurnain Ali and
• Rashda Abbasi

Beilstein J. Nanotechnol. 2021, 12, 1339–1364, doi:10.3762/bjnano.12.99

• drug molecules and NPs were acid labile in nature, resulting in the detachment of the drug from NPs under acidic conditions (pH. 5.5) [32]. The drug release became slower and sustained after that. Acidic conditions change the surface charge density which causes deionization of amide bonds, resulting in

A review on slip boundary conditions at the nanoscale: recent development and applications

• Ruifei Wang,
• Jin Chai,
• Bobo Luo,
• Xiong Liu,
• Jianting Zhang,
• Min Wu,
• Mingdan Wei and
• Zhuanyue Ma

Beilstein J. Nanotechnol. 2021, 12, 1237–1251, doi:10.3762/bjnano.12.91

• density on the distribution of the electrostatic potential within the EDL, many previous studies have investigated how the surface charge density can affect the solvent hydrodynamic slippage on solid surfaces. It was demonstrated by many researches that when the surface charge density increases, the slip

• length correspondingly decreases [23][46]. Joly et al. proposed an approximate model to describe the relationship between the slip length and surface charge density. They validated the model by using a MD simulation with an ionized solution system represented by models of ideal solvents and ions [46

• ]. Furthermore, Rezaei et al. performed MD simulations to study the electro-osmotic flow of an aqueous NaCl solution on a charged silicon surface [23], and similar conclusions as the ones proposed by Joly et al. were drawn in terms of the relationship between slip length and surface charge density. On the other

First-principles study of the structural, optoelectronic and thermophysical properties of the π-SnSe for thermoelectric applications

• Muhammad Atif Sattar,
• Najwa Al Bouzieh,
• Maamar Benkraouda and
• Noureddine Amrane

Beilstein J. Nanotechnol. 2021, 12, 1101–1114, doi:10.3762/bjnano.12.82

• conductivity, which might occur through a few properties, such as a complex crystal lattice [14], large molecular mass [23], and charge density wave distortions [24]. In recent years, numerous thermoelectric alloys have shown an outstanding thermoelectric efficiency with ZT values greater than two by