Ni, Co, Zn, and Cu metal-organic framework-based nanomaterials for electrochemical reduction of CO₂: A review

• Ha Huu Do and
• Hai Bang Truong

Beilstein J. Nanotechnol. 2023, 14, 904–911, doi:10.3762/bjnano.14.74

• . To gain insights into the reaction pathway and to provide explanations for the observed outcome, the research team employed computational science techniques. Density functional theory (DFT) calculations implied that Co-PMOF possessed the lowest total free energy leading to its superiority as a

• −1.0 V (RHE), whereas the values were 48.8% and 34.7% for Fe-doped ZIF-8 and Ni-doped ZIF-8 at −1.2 V (RHE), respectively (Figure 4b). These results were confirmed by theoretical calculations, which indicated the lowest COOH adsorption energy of Cu-doped ZIF-8 (Figure 4c). Cu-based MOF nanomaterials Cu

Two-dimensional molecular networks at the solid/liquid interface and the role of alkyl chains in their building blocks

• Suyi Liu,
• Yasuo Norikane and
• Yoshihiro Kikkawa

Beilstein J. Nanotechnol. 2023, 14, 872–892, doi:10.3762/bjnano.14.72

• on HOPG has been reported in some cases [44][45][46], but the flat-on orientation is more favorable [47][48][49]. For an example of the flat-on orientation, density functional theory (DFT) calculations revealed the optimized geometry of n-dodecane adsorbed onto C96H24 as a HOPG model (Figure 2a). The

• ) as a reference can provide precise 2D structures, including intermolecular distances and molecular orientations. To study the adsorption of alkane on graphite, computational simulations such as molecular mechanics and DFT calculations with the local density approximation have been applied [48][49][53

• ][54][55]. Recently, dispersion-corrected DFT calculations have quantitatively revealed the interactions between n-alkanes and circumcoronene as models of molecular adsorption on HOPG [47]. As the number of carbon atoms in the n-alkane increased, the adsorption energy increased by −1.85 kcal/mol per

Ultralow-energy amorphization of contaminated silicon samples investigated by molecular dynamics

• Grégoire R. N. Defoort-Levkov,
• Alan Bahm and
• Patrick Philipp

Beilstein J. Nanotechnol. 2023, 14, 834–849, doi:10.3762/bjnano.14.68

• derived from quantum mechanics calculations [33][34] and allow one to model the formation and breaking of bonds with good precision and reasonable computation costs. For our simulations, this information is of critical importance since it allows us to describe precisely the interactions taking place

• in this study. In contrast, the simplicity of the Morse potential allowed us to represent the interactions between the argons atoms with full valence band and the sample atoms. As described in [26], a set of DFT calculations were performed using VASP to compute the Morse potential for argon–silicon

Investigations on the optical forces from three mainstream optical resonances in all-dielectric nanostructure arrays

• Guangdong Wang and
• Zhanghua Han

Beilstein J. Nanotechnol. 2023, 14, 674–682, doi:10.3762/bjnano.14.53

• . The transmission spectrum through a periodic disk array and the electromagnetic fields in resonance were numerically investigated by the finite element method (FEM) implemented in the commercial software COMSOL Multiphysics. In all calculations, we investigated the generated optical forces on

• . Furthermore, our calculations show that even for nanoscale spheres, the quasi-BIC resonance can still provide a large optical force that allows for an effective trapping of these spheres. Results and Discussion Figure 1a illustrates the schematic of the metasurface structure, where the small green objects on

• , respectively. In this work, we use a small virtual cube to accommodate a small object (i.e., the PS sphere) and all surfaces of the cube are in water. The electromagnetic fields at the six surfaces of the virtual cube are used to calculate the optical force according to Equation 2. With numerical calculations

Metal-organic framework-based nanomaterials as opto-electrochemical sensors for the detection of antibiotics and hormones: A review

• Akeem Adeyemi Oladipo,
• Saba Derakhshan Oskouei and
• Mustafa Gazi

Beilstein J. Nanotechnol. 2023, 14, 631–673, doi:10.3762/bjnano.14.52

• behaviour even further. Through variation in temperature resistivity, Clough et al. [83] demonstrated band-like metallic conductivity in cobalt-based MOF. The ferroelectric characteristics of MOFs have not yet been extensively investigated experimentally. However, calculations based on density functional

Suspension feeding in Copepoda (Crustacea) – a numerical model of setae acting in concert

• Alexander E. Filippov,
• Wencke Krings and
• Stanislav N. Gorb

Beilstein J. Nanotechnol. 2023, 14, 603–615, doi:10.3762/bjnano.14.50

• note that the large steps in the curves are not caused by the accuracy of the calculations, but appear only as an “optical illusion” due to the presentation of the figure in limited size. In fact, each step is one of the consumption avalanches that appear quasi-periodically during the simulation. At

• the mouth entrance. It was also found, that the particular angle ϕmin = −0.4π is very close to the optimum. This value was actually used for all the simulations presented in the previous Figures 2–5 and to record the movie in the Supporting Information File 1. The same calculations were done for a

• following established protocols [63][64][65][66][67][68]. For all results presented below, the number Np = 50 was fixed as a compromise between a statistically representative value and the computational cost of the calculations. It was supposed that every particle interacts viscously with a “water flow

Thermal transport in kinked nanowires through simulation

• Alexander N. Robillard,
• Graham W. Gibson and
• Ralf Meyer

Beilstein J. Nanotechnol. 2023, 14, 586–602, doi:10.3762/bjnano.14.49

• is possible to identify bands of heat flow through systems and the ever present corner cutting. This type of behaviour has been seen in various calculations for serpentine [22] and labyrinthine nanowires [30]. Corner cutting occurs more strongly in the diffusive heat equation solutions and in PMC

• these theoretical calculations. Weighted conductance estimate The conductance estimate used in Figure 4 calculates the conductance by constructing a theoretical straight wire from the conductance of a 0° wire and the conductance of a wire where the lattice is oriented matching the angle of the angled

Transferability of interatomic potentials for silicene

• Marcin Maździarz

Beilstein J. Nanotechnol. 2023, 14, 574–585, doi:10.3762/bjnano.14.48

• single-layer silicon, polymorphs was examined. Structural and mechanical properties of flat, low-buckled, trigonal dumbbell, honeycomb dumbbell, and large honeycomb dumbbell silicene phases, were obtained using density functional theory and molecular statics calculations with Tersoff, MEAM, Stillinger

• availability of experimental data is actually limited to the silicene grown on supports, a pristine free-standing single-layer sheet of silicene has not yet been discovered [4][13]. Therefore, we must use ab initio calculations. Unfortunately, also ab initio calculations, most often DFT, differ in the

• cohesive energy, average bond length, average height, 2D elastic constants, as well as phonon data are determined here using a single consistent first-principles approach as described in the next section “Ab initio calculations”. These data were further considered as reference data and marked as “valueDFT

SERS performance of GaN/Ag substrates fabricated by Ag coating of GaN platforms

• Magdalena A. Zając,
• Bogusław Budner,
• Malwina Liszewska,
• Bartosz Bartosewicz,
• Łukasz Gutowski,
• Jan L. Weyher and
• Bartłomiej J. Jankiewicz

Beilstein J. Nanotechnol. 2023, 14, 552–564, doi:10.3762/bjnano.14.46

• layers, calculations of the layer growth rate as a function of time for the MS method and the number of laser pulses for the PLD method were performed. In the next step, we calculated the number of laser pulses necessary to deposit by PLD Ag layers with a thickness comparable to Ag layers deposited using

• [32]. Calculations were based on the intensity of the peak at 1078 cm−1, which is the most intense of all peaks in the pMBA spectrum. To determine EFs, a Raman measurement of pMBA adsorbed on the surface of a polished platinum plate was additionally made. The procedure for the analyte deposition on

Specific absorption rate of randomly oriented magnetic nanoparticles in a static magnetic field

• Ruslan A. Rytov and
• Nikolai A. Usov

Beilstein J. Nanotechnol. 2023, 14, 485–493, doi:10.3762/bjnano.14.39

• magnetic nanoparticles in a liquid, an increase of the dc magnetic field leads to a decrease in the area of the hysteresis loop for both parallel and perpendicular configurations of external magnetic fields. Analytical and numerical calculations of the dynamics of the nanoparticle magnetization in an ac

Conjugated photothermal materials and structure design for solar steam generation

• Chia-Yang Lin and
• Tsuyoshi Michinobu

Beilstein J. Nanotechnol. 2023, 14, 454–466, doi:10.3762/bjnano.14.36

• can be predicted by density functional theory (DFT) calculations of the conjugated structures. This is an advantage over other carbon materials, even if they are of the same chemical composition [18][19][20][21][22]. We review the recent progress in the material development of conjugated solar

Molecular nanoarchitectonics: unification of nanotechnology and molecular/materials science

• Katsuhiko Ariga

Beilstein J. Nanotechnol. 2023, 14, 434–453, doi:10.3762/bjnano.14.35

• . Foster, Kawai, and co-workers have investigated the zero-bias peak at the center of an armchair-type graphene nanoribbon on a AuSix/Au(111) surface using a combination of low-temperature scanning tunneling microscopy/spectroscopy and density functional theory calculations [116]. The zero-bias peak at the

Evaluation of electrosynthesized reduced graphene oxide–Ni/Fe/Co-based (oxy)hydroxide catalysts towards the oxygen evolution reaction

• Karolina Cysewska,
• Marcin Łapiński,
• Marcin Zając,
• Jakub Karczewski,
• Piotr Jasiński and
• Sebastian Molin

Beilstein J. Nanotechnol. 2023, 14, 420–433, doi:10.3762/bjnano.14.34

• calculations were determined based on the survey spectra collected in a wide range of binding energies, while valence state calculations were based on the high-resolution spectra. The C 1s peak (285.0 eV) was used to correct the results. Analysis of XPS spectra was performed with the Casa-XPS software using a

Plasmonic nanotechnology for photothermal applications – an evaluation

• A. R. Indhu,
• L. Keerthana and
• Gnanaprakash Dharmalingam

Beilstein J. Nanotechnol. 2023, 14, 380–419, doi:10.3762/bjnano.14.33

• , position, and width of the plasmonic absorption and will be further elaborated in the subsequent sections. Plasmon absorption is also determined by the nanoparticle shape, which, although it does not appear in the plasmonic frequency equation, manifests as a shape/size factor in the calculations of the

• continually improving computational resources, allowing for more complex calculations of extinction properties as well as PT conversion, modelling techniques are expected to play a symbiotic part with experiments in PT research. Understanding the processes that lead to the conversion of light to heat is

• can be effective [86][87][88][89]. A few governing equations which allow to predict the different aspects of PPT energy conversion are discussed next. They can be of use to explicitly select a material/morphology/matrix based on the application it is being considered for. 3 Calculations in PT heating

The steep road to nonviral nanomedicines: Frequent challenges and culprits in designing nanoparticles for gene therapy

• Yao Yao,
• Yeongun Ko,
• Grant Grasman,
• Jeffery E. Raymond and
• Joerg Lahann

Beilstein J. Nanotechnol. 2023, 14, 351–361, doi:10.3762/bjnano.14.30

• , specifically for dose/particle calculations. Lastly, a volume or mass distribution should be presented. Dynamic light scattering (DLS) is often be used for the inspection of aqueous suspensions with results bedeviled by the normal constraints of DLS and ensemble detection [64]. Both disc centrifugation and

Quasi-guided modes resulting from the band folding effect in a photonic crystal slab for enhanced interactions of matters with free-space radiations

• Kaili Sun,
• Yangjian Cai,
• Uriel Levy and
• Zhanghua Han

Beilstein J. Nanotechnol. 2023, 14, 322–328, doi:10.3762/bjnano.14.27

• , Qtotal is determined solely by Qrad of the structure. Its value or the radiation loss can be obtained from the real and imaginary parts of its complex eigenfrequency from the numerical calculations. The calculated Q-factors of these QGMs are presented in Figure 3a. The value is infinite at the Γ point

Spin dynamics in superconductor/ferromagnetic insulator hybrid structures with precessing magnetization

• Yaroslav V. Turkin and
• Nataliya Pugach

Beilstein J. Nanotechnol. 2023, 14, 233–239, doi:10.3762/bjnano.14.22

• in [18][19]. In these works, calculations based on Usadel equations combined with adiabatic, nonstationary boundary conditions were made. We show that the adiabatic approximation is useful in a wide range of magnetization precession frequencies. The main goal of our theory is to describe the dynamic

• to the Fermi distribution function. Results and Discussion For the numerical calculations, we have considered niobium as a superconducting metal with the following parameters: Tc = 9.2 K, Δ(0) ≈ 1.76kB·Tc = 1.4 meV, D = 0.8·10−3 m2·s−1, and εF ≈ 5.32 eV. We approximate the DOS on the Fermi level with

• -15-2022-1108. The calculations of the non-equilibrium spin current were supported by the Russian Science Foundation project 23-72-00018 “Study of non-equilibrium and boundary phenomena in superconducting hybrid nanostructures”. Investigation of the quasiparticle distribution and dynamics was

A distributed active patch antenna model of a Josephson oscillator

• Vladimir M. Krasnov

Beilstein J. Nanotechnol. 2023, 14, 151–164, doi:10.3762/bjnano.14.16

• , cavity modes is one of them. Geometry is playing a decisive role for characteristics of microwave devices. Although calculations of radiative impedances of JJs do exist [33], they were not made for the FFO geometry. From the outside, the overlap JJ looks like a well-known microstrip patch antenna [34][35

• cases. Therefore, in Figure 1c we may consider that the dissipative and radiative resistances are connected in parallel. Analysis of patch antennas [36] and numerical calculations for JJs with radiative boundary conditions [10] show that radiative losses can be simply included in the cavity mode

Upper critical magnetic field in NbRe and NbReN micrometric strips

• Zahra Makhdoumi Kakhaki,
• Antonio Leo,
• Federico Chianese,
• Loredana Parlato,
• Giovanni Piero Pepe,
• Angela Nigro,
• Carla Cirillo and
• Carmine Attanasio

Beilstein J. Nanotechnol. 2023, 14, 45–51, doi:10.3762/bjnano.14.5

• . The lines represent the WHH calculations. Details of the procedure are given in the text. Parameter values of NbRe and NbReN microstrips.

The influence of structure and local structural defects on the magnetic properties of cobalt nanofilms

• Alexander Vakhrushev,
• Aleksey Fedotov,
• Olesya Severyukhina and
• Anatolie Sidorenko

Beilstein J. Nanotechnol. 2023, 14, 23–33, doi:10.3762/bjnano.14.3

• ideal structure. In all cases of calculations for cobalt, the ferromagnetic behavior was preserved. Defects in the structure and local arrangement of the atoms cause a deterioration in the magnetic macroscopic parameters, such as a decrease in the magnetization modulus. Keywords: LAMMPS; magnetic

From a free electron gas to confined states: A mixed island of PTCDA and copper phthalocyanine on Ag(111)

• Alfred J. Weymouth,
• Emily Roche and
• Franz J. Giessibl

Beilstein J. Nanotechnol. 2022, 13, 1572–1577, doi:10.3762/bjnano.13.131

• molecules were close to each other implying little direct interaction [17]. Stadtmüller et al. extensively studied the P2C phase with STM, dI/dV measurements, and DFT calculations [18]. They showed that while an isolated CuPc molecule on Ag(111) has a level that is half-filled, this level shifts above the

• emptied and is above the Fermi level. Their DFT calculations show the F-LUMO peak to be around 0.2 V, and the dI/dV spectra show features at 0.6 V [18]. Figure 2b does not contain a peak in the dI/dV spectra over the CuPc molecules at the Fermi level but rather a peak between the Fermi level and 1 V. This

Single-step extraction of small-diameter single-walled carbon nanotubes in the presence of riboflavin

• Polina M. Kalachikova,
• Anastasia E. Goldt,
• Eldar M. Khabushev,
• Timofei V. Eremin,
• Timofei S. Zatsepin,
• Elena D. Obraztsova,
• Konstantin V. Larionov,
• Liubov Yu. Antipina,
• Pavel B. Sorokin and
• Albert G. Nasibulin

Beilstein J. Nanotechnol. 2022, 13, 1564–1571, doi:10.3762/bjnano.13.130

• between the SWCNTs and gel media. Our experimental findings are supported by ab initio calculations demonstrating the impact of the riboflavin wrapping pattern around the SWCNTs on their interaction with the allyl dextran gel. Keywords: carbon nanotubes; photoluminescence spectroscopy; riboflavin; size

• -step gel filtration. We found that the riboflavin molecules are selectively adsorbed on small-diameter semiconducting SWCNTs facilitating specific hydrophobic interactions between the nanotubes and gel extraction media consistent with first-principles calculations. Results and Discussion Riboflavin as

• ) reveals almost single (6,5)-chiral SWCNTs with traces of (7,3)-SWCNTs, which is in agreement with the UV–vis–NIR spectrum. Ab initio calculations of riboflavin binding to SWCNTs Papadimitrakopolous et al. showed that flavin mononucleotide selectively binds to (8,6)-nanotubes resulting in the formation of

Coherent amplification of radiation from two phase-locked Josephson junction arrays

• Mikhail A. Galin,
• Vladimir M. Krasnov,
• Ilya A. Shereshevsky,
• Nadezhda K. Vdovicheva and
• Vladislav V. Kurin

Beilstein J. Nanotechnol. 2022, 13, 1445–1457, doi:10.3762/bjnano.13.119

• provide estimation of the resulting superradiant gain. The performed experimental investigations and numerical calculations can give new ideas about the design of discrete JJ arrays that would provide more effective synchronization of JJs in order to get an output power sufficient for practical

• dielectric permittivity of silicon). Under this condition, the fundamental resonant mode can be excited in the substrate between the arrays. This condition is beneficial for inter-array coupling. Numerical Calculations The experimental results presented above show that phase locking of two large JJ arrays is

• source of biasing. The algorithm of the numerical calculations allows one to obtain both transport and radiation characteristics of the lines with JJs. A more detailed description of the model and the calculation procedure can be found in [8][22]. Figure 6b shows a part of the IVC of array-b and the

Density of states in the presence of spin-dependent scattering in SF bilayers: a numerical and analytical approach

• Tairzhan Karabassov,
• Valeriia D. Pashkovskaia,
• Nikita A. Parkhomenko,
• Anastasia V. Guravova,
• Elena A. Kazakova,
• Boris G. Lvov,
• Alexander A. Golubov and
• Andrey S. Vasenko

Beilstein J. Nanotechnol. 2022, 13, 1418–1431, doi:10.3762/bjnano.13.117

• –orbit scattering. For practical reasons, we propose the analytical solution for the density of states in SF bilayers in the case of a thin ferromagnet and low transparency of the SF interface. This solution is confirmed by numerical calculations using a self-consistent two-step iterative method. The

• ”) we formulate the theoretical model. In the following sections, the derivation of the analytical results is presented. We discuss the calculations in the section (“Results and Discussion”), and finally we summarize the results in the last section (“Conclusion”). Model The theoretical model of the SF

• are the special case of the more general formalism derived by Ivanov and co-workers [96]. Thus, the equations that we use in our calculations are exactly a quasiclassical limit of the model derived in [96] except that in our model we also include spin–orbit scattering. Ivanov et al. describe the spin

Orally administered docetaxel-loaded chitosan-decorated cationic PLGA nanoparticles for intestinal tumors: formulation, comprehensive in vitro characterization, and release kinetics

• Sedat Ünal,
• Osman Doğan and
• Yeşim Aktaş

Beilstein J. Nanotechnol. 2022, 13, 1393–1407, doi:10.3762/bjnano.13.115

• nanoparticles for experimental studies and dose calculations [45]. EE and DL of DCX-loaded nanoparticle formulations are documented in Table 2. The EE values of DCX-PLGA and CS/DCX-PLGA were 46.18% and 69.04%, respectively (p < 0.05). CS as a coating material led to an increase in encapsulation efficiency of