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

• , 1.60, 1.90, and 1.70 for aluminum, oxygen, silicon, sodium, and sulfur, respectively; the convergence number, that is, the smallest muffin-tin radii times the plane wave cutoff parameter, is set at RmtKmax = 6.0; the maximum l value for partial waves used inside atomic spheres is lmax = 10; and the

• properties. For the energy convergence criterion, we consider a value of 1 × 10−4 Ry. For a valid comparison, the same values were used to calculate the electronic and optical properties of the isolated magnetite cluster. Finally, spin polarization was considered for both calculations (zeolite-cluster and

Facile synthesis of size-tunable L-carnosine-capped silver nanoparticles and their role in metal ion sensing and catalytic degradation of p-nitrophenol

• Akash Kumar,
• Ridhima Chadha,
• Abhishek Das,
• Nandita Maiti and
• Rayavarapu Raja Gopal

Beilstein J. Nanotechnol. 2024, 15, 1576–1592, doi:10.3762/bjnano.15.124

• atoms. Calculations were executed using Gaussian 09, Revision A.02 software [23]. The optimization process was conducted without symmetry restrictions. The convergence criteria were an energy change of less than 1.0 × 10−6 Hartree and a gradient of less than 3.0 × 10−4 atomic units. The vibrational

Integrating high-performance computing, machine learning, data management workflows, and infrastructures for multiscale simulations and nanomaterials technologies

• Fabio Le Piane,
• Mario Vozza,
• Matteo Baldoni and
• Francesco Mercuri

Beilstein J. Nanotechnol. 2024, 15, 1498–1521, doi:10.3762/bjnano.15.119

• , Turin, Corso Duca degli Abruzzi 24, Italy 10.3762/bjnano.15.119 Abstract This perspective article explores the convergence of advanced digital technologies, including high-performance computing (HPC), artificial intelligence, machine learning, and sophisticated data management workflows. The primary

• efficiency of materials research. The integration of digital technologies into materials science has, thus, opened up exciting new possibilities for materials design, discovery, and innovation [14]. New, fully digitalized research directions for materials development are therefore emerging at the convergence

Strain-induced bandgap engineering in 2D ψ-graphene materials: a first-principles study

• Kamal Kumar,
• Nora H. de Leeuw,
• Jost Adam and
• Abhishek Kumar Mishra

Beilstein J. Nanotechnol. 2024, 15, 1440–1452, doi:10.3762/bjnano.15.116

• . The convergence in self-consistency was achieved at a stringent threshold energy value of 10−5 eV, and forces acting on atoms were converged to 0.01 eV. Top and side views of relaxed geometries, PDOS, and EBSs of (a) ψ-graphene, (b) ψ-graphone, and (c) ψ-graphane. The black dashed square boxes in the

Lithium niobate on insulator: an emerging nanophotonic crystal for optimized light control

• Midhun Murali,
• Amit Banerjee and
• Tanmoy Basu

Beilstein J. Nanotechnol. 2024, 15, 1415–1426, doi:10.3762/bjnano.15.114

• constructed geometry/domains will be discretized into small elements (meshing) and solving the equations for each element. The accuracy of the simulation and the stability and convergence of solvers heavily depend on the mesh quality. The choice/refinement of mesh parameters (Figure S2 and Table S1 of

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

• has been sampled into 13 × 13 × 1 K-mesh points (using the Monkhorst–Pack scheme [72]) and high-energy/force convergence criteria of 10−10 eV/10−10 eV/Å3, respectively, have been set for two consecutive self-consistent cycles. A sufficiently high vacuum of 23 Å is applied perpendicularly to avoid

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

• , which was tested against the triple-ζ plus double polarization (TZDP) to obtain the total energies of Ca6, Ca7, and Ca8. The convergence plot can be found in Supporting Information File 1, Figure S1. It is worth mentioning that our motivation for the selection of DZP is based on our previously reported

Stiffness calibration of qPlus sensors at low temperature through thermal noise measurements

• Laurent Nony,
• Sylvain Clair,
• Daniel Uehli,
• Aitziber Herrero,
• Jean-Marc Themlin,
• Andrea Campos,
• Franck Para,
• Alessandro Pioda and
• Christian Loppacher

Beilstein J. Nanotechnol. 2024, 15, 580–602, doi:10.3762/bjnano.15.50

• method 2, is problematic. Their convergence and the accuracy of the fit coefficients may depend on type of noise, type of fit functional, minimization algorithm, and number of coefficients to fit along with their boundary conditions and may lead to erroneous results. Because some of these difficulties

A bifunctional superconducting cell as flux qubit and neuron

• Dmitrii S. Pashin,
• Pavel V. Pikunov,
• Marina V. Bastrakova,
• Andrey E. Schegolev,
• Nikolay V. Klenov and
• Igor I. Soloviev

Beilstein J. Nanotechnol. 2023, 14, 1116–1126, doi:10.3762/bjnano.14.92

• level convergence for short periods τLZ, the phases of the wave functions change significantly, leading to strong fluctuations of the level populations in the system, and can lead to quasi-random dynamics in the parametron. In addition, Landau–Zener interference has become a tool to access the

• the following Hamiltonian: where Δ = E1(tLZ) − E0(tLZ) determines the distance between energy levels at the moment of their closest convergence, and ε(τLZ) determines the type of levels anticrossing. The instantaneous energy levels of the ground and excited states can then be written as E0,1(τLZ

• ) = . Let us estimate the Landau–Zener transition probability at the moment of the first levels’ convergence, which corresponds to the time tLZ for diabatic dynamics (when Δ → 0) of level crossing (dashed lines in inserts in Figure 2a,b). As clearly seen from the simulation, the anticrossing effect occurs

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

• the investigated crystal planes and possible interfaces are introduced. Section Results and Discussion begins with convergence tests and calculations conducted for several low-index surfaces and simple Au/Ge interfaces. We then proceed to discussing several variants of a heterostructure with parallel

• slab as in Figure 1a is joined with the Ge slab marked with a black square in Figure 1b. A variant of such a superlattice was used to perform convergence tests described in the next section. Another way of exploiting this lattice match is to connect a Au-fcc(011) plane as shown in Figure 1c and the

• ) interface only. To model the heterostructure, we multiply the relevant Au and Ge surfaces (shown in Figure 1d,e) to obtain minimal strain within a reasonable size of the system. Results and Discussion Convergence tests Ideally, the thickness of the slabs should be large enough to ensure that all the surface

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

• HOPG/1-phenylnonane (C9) interface (instead of 1-phenyloctane (C8)), NC20 only exhibited a wavy structure. This is possibly due to the alkyl chain length of the solvent, enabling the convergence of the 2D structure to a wavy structure, resulting in the emergence of a “complete” odd–even effect. NC18

• , resulting in structural divergence/convergence, especially in NC20. Conclusion In this review, we introduce and summarize the significant effects of alkyl chains on 2D self-assemblies, demonstrated in various STM studies at the solid/liquid interface. The major roles of alkyl chains can be summarized as

The origin of black and white coloration of the Asian tiger mosquito Aedes albopictus (Diptera: Culicidae)

• Manuela Rebora,
• Gianandrea Salerno,
• Silvana Piersanti,
• Alexander Kovalev and
• Stanislav N. Gorb

Beilstein J. Nanotechnol. 2023, 14, 496–508, doi:10.3762/bjnano.14.41

• wingbeats to locate and respond to one another through harmonic convergence [26]. Yet, visual trap components can be important, especially in diurnally active mosquitoes, such as the yellow fever mosquito Ae. aegypti (and the tiger mosquito Ae. albopictus). Indeed, it has been previously demonstrated that

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

• Multiphysics. All numerical models are built with 3D structures. The size of the tetrahedral mesh was tested to ensure the numerical convergence of the calculated results. It is seen that the dispersion curve of the GMs f0(kx, ky) is well below that of the light cone (this region is displayed with a dark

Role of titanium and organic precursors in molecular layer deposition of “titanicone” hybrid materials

• Arbresha Muriqi and
• Michael Nolan

Beilstein J. Nanotechnol. 2022, 13, 1240–1255, doi:10.3762/bjnano.13.103

• : 3s²3p⁵, C: 2s22p2 and H: 1s1. Calculations were performed using the Perdew–Burke–Ernzerhof (PBE) exchange–correlation functional [53]. The employed convergence criterion for the energy was 1 × 10−4 eV while that for the forces was −2 × 10−2 eV/Å. The geometry was optimized by relaxing the ionic

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

• Se-Kwon Kim Sesha Subramanian Murugan Pandurang Appana Dalavi Sebanti Gupta Sukumaran Anil Gi Hun Seong Jayachandran Venkatesan Department of Marine Science and Convergence Engineering, College of Science and Technology, Hanyang University, Gyeonggi-do 11558, Korea Biomaterials Research Laboratory

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

Micro-structures, nanomechanical properties and flight performance of three beetles with different folding ratios

• Jiyu Sun,
• Pengpeng Li,
• Yongwei Yan,
• Fa Song,
• Nuo Xu and
• Zhijun Zhang

Beilstein J. Nanotechnol. 2022, 13, 845–856, doi:10.3762/bjnano.13.75

• . The transient force curves of the three beetles for a flapping time period of 0.2 s are shown in Figure 5C. The trends of lift and thrust curves of the three beetles show some convergence. As the lift of the beetle increases, the thrust also increases. In addition, the peak of lift and drag produced

Comparative molecular dynamics simulations of thermal conductivities of aqueous and hydrocarbon nanofluids

• Adil Loya,
• Antash Najib,
• Fahad Aziz,
• Asif Khan,
• Guogang Ren and
• Kun Luo

Beilstein J. Nanotechnol. 2022, 13, 620–628, doi:10.3762/bjnano.13.54

• Ghasemi et al. are different. However, the results are in a high degree of agreement with each other. The results of thermal conductivity validation are carried out using heat and current autocorrelation functions. Therefore, for attaining convergence and stability of the readings, it is necessary to

Quantitative dynamic force microscopy with inclined tip oscillation

• Philipp Rahe,
• Daniel Heile,
• Reinhard Olbrich and
• Michael Reichling

Beilstein J. Nanotechnol. 2022, 13, 610–619, doi:10.3762/bjnano.13.53

• presented by the violet dotted curve in Figure 3e for α = 45°. Last, we note that lateral components are virtually absent for large tip–sample distances in this model, leading to a convergence of the Δf() curves in the regime ≫ 1 nm. Force deconvolution for the inclined sampling path The difference in the

Micro- and nanotechnology in biomedical engineering for cartilage tissue regeneration in osteoarthritis

• Zahra Nabizadeh,
• Mahmoud Nasrollahzadeh,
• Hamed Daemi,
• Mohamadreza Baghaban Eslaminejad,
• Ali Akbar Shabani,
• Mehdi Dadashpour,
• Majid Mirmohammadkhani and
• Davood Nasrabadi

Beilstein J. Nanotechnol. 2022, 13, 363–389, doi:10.3762/bjnano.13.31

• least in part, disappointing and frustrating results for patients with osteoarthritis. Recent progress in the design and fabrication of tissue-engineered microscale/nanoscale platforms, which arises from the convergence of stem cell research and nanotechnology methods, has shown promising results in the

Theoretical understanding of electronic and mechanical properties of 1T′ transition metal dichalcogenide crystals

• Seyedeh Alieh Kazemi,
• Sadegh Imani Yengejeh,
• Vei Wang,
• William Wen and
• Yun Wang

Beilstein J. Nanotechnol. 2022, 13, 160–171, doi:10.3762/bjnano.13.11

• force [43][44]. Gamma-centered k-point meshes with a reciprocal space resolution of 0.04 × 2π/Å were utilized. Prior to the calculations, the lattice constants were optimized. All atoms were allowed to relax until the forces were smaller than 0.02 eV/Å. The convergence criterion for the self-consistent

A comprehensive review on electrospun nanohybrid membranes for wastewater treatment

• Senuri Kumarage,
• Imalka Munaweera and
• Nilwala Kottegoda

Beilstein J. Nanotechnol. 2022, 13, 137–159, doi:10.3762/bjnano.13.10

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

• hierarchical architecture [2][11][12] as well as through nanostructuring [13][14][15]), retaining the hole mobility [16][17], and by improving the value of the Seebeck coefficient (by tuning the band structure [18] along with a large conduction (valence) band convergence [19][20], electron energy barrier

• modified Becke–Johnson (mBJ) meta-GGA exchange-correlation functional over the optimized structure of π-SnSe generated with PBEsol. For a variety of semiconductors and insulators, the mBJ potential calculates the bandgap in a good agreement with experimental data [53]. To ensure a good energy convergence

A new method for obtaining model-free viscoelastic material properties from atomic force microscopy experiments using discrete integral transform techniques

• Berkin Uluutku,
• Enrique A. López-Guerra and
• Santiago D. Solares

Beilstein J. Nanotechnol. 2021, 12, 1063–1077, doi:10.3762/bjnano.12.79

• periodicity and convergence constraints associated with the DFT, which is better suited for harmonic and/or steady-state excitations. Although the proposed technique can be utilized to analyze different types of experiments, in this work we demonstrate it using classical force–distance experiments (see Figure

Physical constraints lead to parallel evolution of micro- and nanostructures of animal adhesive pads: a review

• Thies H. Büscher and
• Stanislav N. Gorb

Beilstein J. Nanotechnol. 2021, 12, 725–743, doi:10.3762/bjnano.12.57

• might be potentially interesting for engineers as a kind of optimal solution by nature, the biomimetic implications of the discussed results are briefly presented. Keywords: adhesion; attachment devices; biomechanics; convergence; friction; substrate compliance; Review Animal attachment systems

• [122][184][185]. The attachment pad morphology is both an indicator and a result of the complex mesh of adaptations. The presence of hairy and smooth attachment structures within Polyneoptera is shaped by convergence on different levels (Figure 3). While adhesive structures are absent and probably

• exploration of many evolutionary aspects, especially convergence. Limited spatial dispersion and extensive adaptive radiation led to a high degree of convergent traits in Phasmatodea, (e.g., in terms of visual camouflage [184][185][186][187], oviposition techniques [109][188][189][190][191][192][193][194