Enhanced catalytic reduction through in situ synthesized gold nanoparticles embedded in glucosamine/alginate nanocomposites

• Chi-Hien Dang,
• Le-Kim-Thuy Nguyen,
• Minh-Trong Tran,
• Van-Dung Le,
• Nguyen Minh Ty,
• T. Ngoc Han Pham,
• Hieu Vu-Quang,
• Tran Thi Kim Chi,
• Tran Thi Huong Giang,
• Nguyen Thi Thanh Tu and
• Thanh-Danh Nguyen

Beilstein J. Nanotechnol. 2024, 15, 1227–1237, doi:10.3762/bjnano.15.99

• attachment of nanoparticles to form larger aggregates, followed by coalescence [32][33]. Additionally, the morphology of AuNPs changes significantly at higher temperatures, as evidenced by a reduction in the λmax values. The optimization of reaction time was carried out within a range of 0 to 140 min. Figure

AI-assisted models to predict chemotherapy drugs modified with C₆₀ fullerene derivatives

• Jonathan-Siu-Loong Robles-Hernández,
• Dora Iliana Medina,
• Katerin Aguirre-Hurtado,
• Marlene Bosquez,
• Roberto Salcedo and
• Alan Miralrio

Beilstein J. Nanotechnol. 2024, 15, 1170–1188, doi:10.3762/bjnano.15.95

• ) is obtained as the reference density ρ0 perturbed by density fluctuations δρ, that is, For all calculations within DFTB3, the 3OB parameter set was used [41]. To carry out the global optimization procedure, Balloon 1.8.2 [42] and DFTB+ 17.1 [40] were used for the initial conformational study by

• genetic algorithms and final optimization at the DFTB3 level, respectively. London dispersion forces were considered in the DFTB3 and global optimization procedures by Lennard-Jones potentials, as implemented in UFF and MMFF94 force fields, respectively. The solvent effect was included by the Born

• solvation model within DFTB3. The study considered the chemotherapy drugs isolated and interacting with pristine C60 fullerene as well as its carboxylic acid derivative C60–COOH. Eight initial drug–fullerene structures were proposed to obtain their global optimization by means of DFTB3. The drugs were

Quantum-to-classical modeling of monolayer Ge₂Se₂ and its application in photovoltaic devices

• Anup Shrivastava,
• Shivani Saini,
• Dolly Kumari,
• Sanjai Singh and
• Jost Adam

Beilstein J. Nanotechnol. 2024, 15, 1153–1169, doi:10.3762/bjnano.15.94

• . The optimization corresponding to different parameters is summarized in the following sections. Effect of HTL thickness variation While the absorber layer is the crucial component of a solar cell, the role of the HTL cannot be overlooked because the choice of HTL plays a significant role in ensuring

• EC stands for conduction band and EV stands for valence band. FN and FP stand for quasi-Fermi levels of electrons and holes, respectively, at T = 300 K. Computational pathway to estimate the materials’ behavior and application in a PSC. First step – DFT geometry optimization, optimization of

• with DFT-post processing; (b) calculation of the optical behavior based on the non-equilibrium Green’s function (NEGF) and the Kubo–Greenwood approaches. Fifth step – device design, simulation, and optimization: After proper band alignment and suitable material choices for the transport and active

Effect of wavelength and liquid on formation of Ag, Au, Ag/Au nanoparticles via picosecond laser ablation and SERS-based detection of DMMP

• Sree Satya Bharati Moram,
• Chandu Byram and
• Venugopal Rao Soma

Beilstein J. Nanotechnol. 2024, 15, 1054–1069, doi:10.3762/bjnano.15.86

• ], Au NPs on electrospun polymer nanofibers [33], and alloy Ag/Au NPs on filter paper [44]. However, the size-dependent SERS performance of NPs over time needed to be investigated, and the optimization of substrates, depending on their stability over time, was aimed to be studied. This study

Bolometric IR photoresponse based on a 3D micro-nano integrated CNT architecture

• Yasameen Al-Mafrachi,
• Sandeep Yadav,
• Sascha Preu,
• Jörg J. Schneider and
• Oktay Yilmazoglu

Beilstein J. Nanotechnol. 2024, 15, 1030–1040, doi:10.3762/bjnano.15.84

• ], increased responsivity, unwavering reliability, ultrafast response time, and a substantial reduction in device size. The introduction of large, two-dimensional (2D) detector arrays has further increased the complexity of the detector optimization. In response to these multifaceted challenges and the quest

• measurements. The true performance of the original M-shaped CNT block with higher TCR, higher voltage, and higher current responsivity could be demonstrated. In this work, new noise measurements were performed and compared for both configurations. The new configuration 2 is superior regarding the optimization

• density of P/A = 260 W/m2. Yaghoobi [27] demonstrated for their vertical CNT block a much higher temperature increase of ΔT = 1700 °C at P/A = 5 × 105 W/m2, which is smaller than ours. Hence, several optimization steps are planned to improve the responsivity. The absorbed laser power was calculated very

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

• employed particle swarm optimization (PSO) with CALYPSO code [20] interfaced with ABACUS code [21] to predict the neutral cluster of calcium (2–20) and local geometry optimization, respectively. The acquired structures were analyzed to determine among the low-energy isomers after running the calculation

• for 22 generations for calcium clusters (≈600 structures). Among the obtained 600 structures, the lowest four distinct isomers were selected for local geometry optimization for which GGA_PBE functional [22] was used. The PBE functional is generally computationally less demanding compared to other

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

• emerging structures of FET-based biosensors is important for the design of future nanoscale FET-biosensors for different applications. There are a few reviews published regarding FET-based biosensors [56][57][58][59]. Most of these works are focused on the materials-based performance optimization of FET

• either side [95]. The suggested device combines the tunnel concept with the drain pocket. Therefore, a detailed study of the device optimization and performance of the split-gate T-shaped channel DM dual-gate TFET with a drain pocket has been performed. It has been indicated that for a dielectric

Beyond biomimicry – next generation applications of bioinspired adhesives from microfluidics to composites

• Dan Sameoto

Beilstein J. Nanotechnol. 2024, 15, 965–976, doi:10.3762/bjnano.15.79

• and remain so if there is an outer sleeve to keep dust and debris out. High bond strength: Theoretically, a biomimetic adhesive can exhibit far higher bond strength than vacuum jamming. Literature reports adhesion strengths greater than 1 MPa with optimization [34], whereas vacuum jamming can at best

Synthesis of silver–palladium Janus nanoparticles using co-sputtering of independent sources: experimental and theorical study

• Maria J. Martínez-Carreón,
• Francisco Solís-Pomar,
• Abel Fundora,
• Claudio D. Gutiérrez-Lazos,
• Sergio Mejía-Rosales,
• Hector N. Fernández-Escamilla,
• Jonathan Guerrero-Sánchez,
• Manuel F. Meléndrez and
• Eduardo Pérez-Tijerina

Beilstein J. Nanotechnol. 2024, 15, 808–816, doi:10.3762/bjnano.15.67

• gradient approximation (GGA) to compute the exchange–correlation energies using the Perdew–Burke–Ernzerhof parameterization [23]. The projector augmented wave (PAW) pseudopotentials were considered with a cutoff energy of 500 eV [24]. Geometrical optimization of all models was performed without any

Electron-induced ligand loss from iron tetracarbonyl methyl acrylate

• Hlib Lyshchuk,
• Atul Chaudhary,
• Thomas F. M. Luxford,
• Miloš Ranković,
• Jaroslav Kočišek,
• Juraj Fedor,
• Lisa McElwee-White and
• Pamir Nag

Beilstein J. Nanotechnol. 2024, 15, 797–807, doi:10.3762/bjnano.15.66

• set to around 100 (M/ΔM). DFT calculations DFT-based structure optimization calculations have been performed using Gaussian 16 software [30]. All calculations were conducted using the commonly employed hybrid functional B3LYP [31] with a 6-31++G(d,p) [32][33] basis set and included the GD3 empirical

Effect of repeating hydrothermal growth processes and rapid thermal annealing on CuO thin film properties

• Monika Ozga,
• Eunika Zielony,
• Aleksandra Wierzbicka,
• Anna Wolska,
• Marcin Klepka,
• Marek Godlewski,
• Bogdan J. Kowalski and
• Bartłomiej S. Witkowski

Beilstein J. Nanotechnol. 2024, 15, 743–754, doi:10.3762/bjnano.15.62

• methods becomes important for their continued enhancement and optimization. Such endeavors might consequently lead to the development of novel techniques for producing films tailored to specific parameters and purposes. The preparation of CuO thin films using various techniques is reported in the

• , reducing cracking under the influence of temperature. Additionally, it was crucial to prevent the formation of foreign crystallographic phases of copper compounds, such as Cu2O. To achieve this, careful optimization of the procedure was undertaken, involving the examination of nearly 450 combinations of

Level set simulation of focused ion beam sputtering of a multilayer substrate

• Alexander V. Rumyantsev,
• Nikolai I. Borgardt,
• Roman L. Volkov and
• Yuri A. Chaplygin

Beilstein J. Nanotechnol. 2024, 15, 733–742, doi:10.3762/bjnano.15.61

• application of the FIB method requires the creation and optimization of scanning patterns [16][17] as well as the quantitative prediction of ion-induced surface topography [18], which is a challenging task even for single-component substrates. A straightforward analytical description of surface topography is

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

• alkaline hydrogen evolution reactions [160]. This was partly attributed to an optimization of water adsorption and stabilization of *H and *OH, which leads to an acceleration of reaction kinetics [161]. As the structure and thickness of the carbon shell directly affect the properties of nanoparticles

Aero-ZnS prepared by physical vapor transport on three-dimensional networks of sacrificial ZnO microtetrapods

• Veaceslav Ursaki,
• Tudor Braniste,
• Victor Zalamai,
• Emil Rusu,
• Vladimir Ciobanu,
• Vadim Morari,
• Daniel Podgornii,
• Pier Carlo Ricci,
• Rainer Adelung and
• Ion Tiginyanu

Beilstein J. Nanotechnol. 2024, 15, 490–499, doi:10.3762/bjnano.15.44

• results suggest their suitability for the photocatalytic degradation of tetracycline. Nevertheless, focused investigations are needed concerning the optimization of the phase composition of the prepared materials for specific photocatalytic applications. Additional investigations of the surface states are

Controllable physicochemical properties of WO_x thin films grown under glancing angle

• Rupam Mandal,
• Aparajita Mandal,
• Alapan Dutta,
• Rengasamy Sivakumar,
• Sanjeev Kumar Srivastava and
• Tapobrata Som

Beilstein J. Nanotechnol. 2024, 15, 350–359, doi:10.3762/bjnano.15.31

• on the variation in work function with thickness for GLAD-grown WOx films in this study is valuable towards potential device applications, where work function optimization among consecutive layers is imperative. Moreover, the adopted rf sputtering technique in the present work ensures reduced surface

Investigating structural and electronic properties of neutral zinc clusters: a G₀W₀ and G₀W₀Г₀⁽¹⁾ benchmark

• Sunila Bakhsh,
• Muhammad Khalid,
• Sameen Aslam,
• Muhammad Sohail,
• Muhammad Aamir Iqbal,
• Mujtaba Ikram and
• Kareem Morsy

Beilstein J. Nanotechnol. 2024, 15, 310–316, doi:10.3762/bjnano.15.28

• /bjnano.15.28 Abstract The structural and electronic properties of zinc clusters (Znn) for a size range of n = 2–15 are studied using density functional theory. The particle swarm optimization algorithm is employed to search the structure and to determine the ground-state structure of the neutral Zn

• optimization (PSO), combined with density functional approximations, was used to determine the ground state structure. Thus, one can efficiently locate the global minimum in the potential energy surface. Based on the PSO algorithm, Wang et al. [13][14] developed a code called CALYPSO (“Crystal Structure

• Analysis by Particle Swarm Optimization”). It has been used previously by many researchers in discovering new materials [15][16]. In addition to the ground state properties, electronic properties such as ionization energies (IEs) and HOMO–LUMO gaps are also important, as they determine the physical

Exploring the relationships between physiochemical properties of nanoparticles and cell damage to combat cancer growth using simple periodic table-based descriptors

• Joyita Roy and
• Kunal Roy

Beilstein J. Nanotechnol. 2024, 15, 297–309, doi:10.3762/bjnano.15.27

• available from our laboratory website (https://sites.google.com/jadavpuruniversity.in/dtc-lab-software/home). This tool uses a similarity-based approach based on Euclidean distance, Gaussian kernel function, and Laplacian kernel function. The method requires optimization of the hyperparameters (sigma and

Design, fabrication, and characterization of kinetic-inductive force sensors for scanning probe applications

• August K. Roos,
• Ermes Scarano,
• Elisabet K. Arvidsson,
• Erik Holmgren and
• David B. Haviland

Beilstein J. Nanotechnol. 2024, 15, 242–255, doi:10.3762/bjnano.15.23

• plenty of room to explore variations. We have discussed the importance of G as a figure of merit. This parameter provides the calibration of cantilever tip motion, which is an important part in design optimization. A good design must also be fabricated at the wafer scale with a reasonable number of

New application of bimetallic Ag/Pt nanoplates in a colorimetric biosensor for specific detection of E. coli in water

• Azam Bagheri Pebdeni,
• Mohammad N. AL-Baiati and
• Morteza Hosseini

Beilstein J. Nanotechnol. 2024, 15, 95–103, doi:10.3762/bjnano.15.9

• was measured using UV–vis spectroscopy at a wavelength of 600 nm (OD600). The gold standard method of plate counting was used to estimate the number of bacterial cells. Detection of E. coli for bacterial assays Following the optimization of the experimental settings, various concentrations of E. coli

Measurements of dichroic bow-tie antenna arrays with integrated cold-electron bolometers using YBCO oscillators

• Leonid S. Revin,
• Dmitry A. Pimanov,
• Alexander V. Chiginev,
• Anton V. Blagodatkin,
• Viktor O. Zbrozhek,
• Andrey V. Samartsev,
• Anastasia N. Orlova,
• Dmitry V. Masterov,
• Alexey E. Parafin,
• Victoria Yu. Safonova,
• Anna V. Gordeeva,
• Andrey L. Pankratov,
• Leonid S. Kuzmin,
• Anatolie S. Sidorenko,
• Silvia Masi and
• Paolo de Bernardis

Beilstein J. Nanotechnol. 2024, 15, 26–36, doi:10.3762/bjnano.15.3

• of numerical simulation. The aim of the optimization was to bring the absorption bandwidth in line with the current requirements for the LSPE receiving system. According to these requirements, the width of the absorption line should be 20% of the operating frequency for the 210 GHz channel and 10% of

• the operating frequency for the 240 GHz channel. In the process of optimization, the geometrical dimensions of the matrix dipoles, as well as the absorber resistance and the capacitance of the SIN tunnel junctions, were tuned to meet the requirements better. The best results have been achieved at the

• -tie antennas with a CEB inside a slot. Frequency response of the two-frequency receiving system based on the matrix of bow-tie antennas with CEBs. Solid curves show the optimal response calculated at a substrate thickness of 0.26 mm, obtained by parameters optimization. Dashed curves calculated using

TEM sample preparation of lithographically patterned permalloy nanostructures on silicon nitride membranes

• Joshua Williams,
• Michael I. Faley,
• Joseph Vimal Vas,
• Peng-Han Lu and
• Rafal E. Dunin-Borkowski

Beilstein J. Nanotechnol. 2024, 15, 1–12, doi:10.3762/bjnano.15.1

• or volatile particles, which can be pumped out. RIE of nickel–iron alloys has been carried out using inductively coupled plasma RIE with argon and chlorine [34] or with NH3 and CO [35]. Stencil lithography requires further optimization although possible applications are attractive because of the

unDrift: A versatile software for fast offline SPM image drift correction

• Tobias Dickbreder,
• Franziska Sabath,
• Lukas Höltkemeier,
• Ralf Bechstein and
• Angelika Kühnle

Beilstein J. Nanotechnol. 2023, 14, 1225–1237, doi:10.3762/bjnano.14.101

• lattice parameters are shown as a lattice drawn with red lines. For the Fourier transform, this fit yields lattice vectors of the inverse lattice, which are then transformed into real-space lattice vectors. For the autocorrelation, the optimization yields the real-space lattice vectors directly. To finish

• step 2, unDrift applies simple geometry to calculate the shortest possible lattice vectors for the lattice extracted in the optimization step. This extraction of lattice vectors is a semi-automatic step, as the user needs to specify parameters for the peak finding. While these parameters need to be

A combined gas-phase dissociative ionization, dissociative electron attachment and deposition study on the potential FEBID precursor [Au(CH₃)₂Cl]₂

• Elif Bilgilisoy,
• Ali Kamali,
• Thomas Xaver Gentner,
• Gerd Ballmann,
• Sjoerd Harder,
• Hans-Peter Steinrück,
• Hubertus Marbach and
• Oddur Ingólfsson

Beilstein J. Nanotechnol. 2023, 14, 1178–1199, doi:10.3762/bjnano.14.98

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

• separation. Their values can be obtained from DFT calculations of the total energies of appropriate systems modeling the heterostructure as well as the bulk crystals and slabs with a vacuum layer. The methodology details (from choosing the interface model up to the optimization methods) differ between

• layer of 15 Å was selected for each structure to eliminate interactions between the two surfaces. The conditions for ending the optimization loops for electronic and ionic degrees of freedom were defined by the total energy difference between the steps of 10−8 eV and between the internal forces of 10−2

• interface layers (some of them might be much shorter than in the optimal Au/Ge arrangement). After optimization, we get similar values of rumpling parameters as in variant C, but the distance between Au and Ge layers is increased by almost 0.4 Å. Because of the different numbers of atoms in each supercell

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

• –1100 nm. The mass concentration of Si3P4 material in the sol (for the sake of attenuation coefficient calculation) was determined by drop casting 3.00 μL of the sol onto a sapphire substrate followed by an XRF study of the resultant film. DFT-GGA computations (structure optimization and calculation of