Electron beam-based direct writing of nanostructures using a palladium β-ketoesterate complex

• Chinmai Sai Jureddy,
• Krzysztof Maćkosz,
• Aleksandra Butrymowicz-Kubiak,
• Iwona B. Szymańska,
• Patrik Hoffmann and
• Ivo Utke

Beilstein J. Nanotechnol. 2025, 16, 530–539, doi:10.3762/bjnano.16.41

• room temperature. Comparison of [Pd(tbaoac)2] and [Cu(tbaoac)2] FEBID deposit compositions along with the experimental parameters employed. Supporting Information Supporting Information File 36: Additional experimental details and details on the theoretical calculations. Funding This work was funded

Water in nanoporous hexagonal boron nitride nanosheets: a first-principles study

• Juliana A. Gonçalves,
• Ronaldo J. C. Batista and
• Marcia C. Barbosa

Beilstein J. Nanotechnol. 2025, 16, 510–519, doi:10.3762/bjnano.16.39

• desalination technology [4][5][6]. Computational methods have been employed to enhance the understanding of nanoscale desalination processes. In this context, the use of molecular dynamics and ab initio calculations allows for the study of the physics involved in nanostructured membrane materials designed to

• passage of ions and polar molecules. However, the use of h-BN as a membrane for water desalination is still a relatively new area of research. In this paper we propose an analysis using first-principles calculations to understand the stability of pores in monolayer h-BN and their interaction with water

• . The remainder of the paper is organized as follows: In section “Theoretical Methods”, we present the details of the calculations, in section “Results and Discussion”, results are shown and discussed, and section “Conclusion” brings the conclusions. Theoretical Methods We performed calculations based

N₂⁺-implantation-induced tailoring of structural, morphological, optical, and electrical characteristics of sputtered molybdenum thin films

• Usha Rani,
• Kafi Devi,
• Divya Gupta and
• Sanjeev Aggarwal

Beilstein J. Nanotechnol. 2025, 16, 495–509, doi:10.3762/bjnano.16.38

• implantation-induced damages. These calculations provide detailed insights into the distribution of incident ions and the ion damage cascades within the molybdenum target material. The range of the nitrogen ions is 184 ± 98 Å, which is significantly less than the thickness of the thin films, as shown in Figure

Quantification of lead through rod-shaped silver-doped zinc oxide nanoparticles using an electrochemical approach

• Ravinder Lamba,
• Gaurav Bhanjana,
• Neeraj Dilbaghi,
• Vivek Gupta and
• Sandeep Kumar

Beilstein J. Nanotechnol. 2025, 16, 422–434, doi:10.3762/bjnano.16.33

• can influence the calculation of lead concentration. Table 1 illustrates that the designed sensor and the proposed technique yielded reasonable outcomes. The obtained results are compatible with theoretical calculations, demonstrating the feasibility of the proposed standardized technique. Table 2

Development of a mucoadhesive drug delivery system and its interaction with gastric cells

• Ahmet Baki Sahin,
• Serdar Karakurt and
• Deniz Sezlev Bilecen

Beilstein J. Nanotechnol. 2025, 16, 371–384, doi:10.3762/bjnano.16.28

• nanoparticle administration, the purpose of which was to eliminate non-specific adsorption of nanoparticles onto the well. The calculation of relative mucus interaction was performed as described elsewhere [76] with the formula given in the Experimental section. Based on the calculations, the fractions of

Vortex lattices of layered HTSCs at different vortex–vortex interaction potentials

• Valerii P. Lenkov,
• Anastasia N. Maksimova,
• Anna N. Moroz and
• Vladimir A. Kashurnikov

Beilstein J. Nanotechnol. 2025, 16, 362–370, doi:10.3762/bjnano.16.27

• interaction potential of which is identical in shape to the interaction potential in ferromagnetic superconductors. The modeling results can also be useful for analyzing vortex configurations in a layered anisotropic HTSC in an inclined magnetic field. Methods Calculations were performed using the Monte Carlo

• . As further calculations show, this leads to the formation of clusters, the number of vortices in which can reach 100. The shape of the potential from Equation 3 depends significantly on the value of the magnetic susceptibility of the superconductor, χ0. With an increase in χ0, the depth of the

• are selected in such a way that the numerical values of the potential at large distances approximately correspond to the potential from Equation 1. In the calculations it was assumed that λ(0) = 180 nm and ξ(0) = 2 nm. The critical temperature was taken to be 84 K. The first critical field with this

Enhancing mechanical properties of chitosan/PVA electrospun nanofibers: a comprehensive review

• Nur Areisman Mohd Salleh,
• Amalina Muhammad Afifi,
• Fathiah Mohamed Zuki and
• Hanna Sofia SalehHudin

Beilstein J. Nanotechnol. 2025, 16, 286–307, doi:10.3762/bjnano.16.22

• membrane can be tricky in terms of handling and thickness measurements used for stress calculations [132]. Preparation of specimens requires attention to prevent damage, pretension, or slipping from grips during testing. Maccaferri et al. [133] demonstrated the use of a paper frame to hold the specimen in

A review of metal-organic frameworks and polymers in mixed matrix membranes for CO₂ capture

• Charlotte Skjold Qvist Christensen,
• Nicholas Hansen,
• Mahboubeh Motadayen,
• Nina Lock,
• Martin Lahn Henriksen and
• Jonathan Quinson

Beilstein J. Nanotechnol. 2025, 16, 155–186, doi:10.3762/bjnano.16.14

• functional theory (DFT) calculations and supported by neutron powder diffraction experiments and infrared spectroscopy [52][63][64][65]. It is agreed in literature that CO2 molecules bind to Mg2+ sites with end-on coordination, forming an angular Mg2+·OCO complex, with the rotation angle θ depending on the

• degree of CO2 loading [52][64]. The intramolecular angle of CO2 is a matter of debate due to conflicting findings. Neutron diffraction profiles unexpectedly seem to predict large apparent O–C–O bond bending, that is, bond angles of 160–167° [63][66], while theoretical calculations based on DFT only

Advanced atomic force microscopy techniques V

• Philipp Rahe,
• Ilko Bald,
• Nadine Hauptmann,
• Regina Hoffmann-Vogel,
• Harry Mönig and
• Michael Reichling

Beilstein J. Nanotechnol. 2025, 16, 54–56, doi:10.3762/bjnano.16.6

• carry out a more detailed characterization of the optoelectronic properties. Rothhardt et al. map the local work function on graphene nanoribbons [7]. They experimentally investigate the charge transfer between a gold substrate and graphene nanoribbons and compare that to DFT calculations. Indeed, the

• calculations. Eftekari et al. measure the local surface photovoltage generated in a silicon photodiode integrated with a piezoelectric membrane [8]. The design of such a device allows for the laterally resolved simultaneous quantification of the photovoltage generated by the photodiode as well as the

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

• using DFT calculations. The results obtained indicate that the electronic and optical properties of the composite are enhanced because of the cluster. However, the properties exhibited by the cluster outside the zeolite differ from those it presents when it is part of the composite. It is noteworthy

• cluster using DFT calculations and compares them to those in the case where the cluster is embedded within the NaA zeolite. Our work aims to provide insights into the structural and electronic properties of these systems, paving the way for future experimental investigations and the development of novel

• exhibit excellent agreement with experimental data [59]. In detail, TB-mBJ combines the modified Becke–Johnson exchange potential with the local density approximation (LDA) for the correlation potential. The parameters used for the calculations were the following: The muffin-tin radii rmt are 1.70, 1.38

Precursor sticking coefficient determination from indented deposits fabricated by electron beam induced deposition

• Alexander Kuprava and
• Michael Huth

Beilstein J. Nanotechnol. 2025, 16, 35–43, doi:10.3762/bjnano.16.4

• estimate or initial guess in calculations or even simulations dedicated to FEBID for precursors such as WF6 [9], Me3CpPtMe [10][11][12][13][14][15], HCo3Fe(CO)12, and Nb(NMe2)3(N-t-Bu) [12], as well as tetraethyl orthosilicate (TEOS) [16]. The sticking coefficient has been determined only in the work of

Mechanistic insights into endosomal escape by sodium oleate-modified liposomes

• Ebrahim Sadaqa,
• Satrialdi,
• Fransiska Kurniawan and
• Diky Mudhakir

Beilstein J. Nanotechnol. 2024, 15, 1667–1685, doi:10.3762/bjnano.15.131

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

• -carnosine and ʟ-car-AgNPs and 100 s for ʟ-carnosine in aqueous solution. DFT calculations Theoretical insights into the FTIR and Raman measurements were obtained through molecular structure optimization of ʟ-carnosine, its anionic form, and probable ʟ-carnosine–(Ag)4 complexes. The structure optimization

• 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

The round-robin approach applied to nanoinformatics: consensus prediction of nanomaterials zeta potential

• Dimitra-Danai Varsou,
• Arkaprava Banerjee,
• Joyita Roy,
• Kunal Roy,
• Giannis Savvas,
• Haralambos Sarimveis,
• Ewelina Wyrzykowska,
• Mateusz Balicki,
• Tomasz Puzyn,
• Georgia Melagraki,
• Iseult Lynch and
• Antreas Afantitis

Beilstein J. Nanotechnol. 2024, 15, 1536–1553, doi:10.3762/bjnano.15.121

• attractive forces, while a negative value suggests repulsive interactions between the NPs, preventing aggregation or agglomeration. These calculations were performed considering spherical and uncoated NMs. The balance between the Hamaker constants (expressing van der Waals attraction between particles) and

• weighted calculations (Equation 14), was assessed through comparing prediction results for the test set, where the same training and test sets were used for the five individual models, but using different sets of descriptors (Table 15). The consensus predictions using the averaging scheme were derived

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

• dynamics and quantum chemistry calculations [23][24]. Even more significant has been the impact of GPU computing on AI. GPUs are inherently designed for parallel processing, making them exceptionally well-suited for the demanding calculations and massive data throughput required in AI tasks. Accordingly

Effect of radiation-induced vacancy saturation on the first-order phase transformation in nanoparticles: insights from a model

• Aram Shirinyan and
• Yuriy Bilogorodskyy

Beilstein J. Nanotechnol. 2024, 15, 1453–1472, doi:10.3762/bjnano.15.117

• confirmed by calculations for iron particles under irradiation. Substances characterized by high vacancy migration energy, small diffusion coefficients of defects, and low temperatures of first-order phase transitions can serve as suitable candidates for radiation-induced phase transitions in nanosystems

• deficiency in theoretical descriptions, particularly regarding thermodynamic calculations, which could elucidate the phase stability and radiation stability of nanodispersed particles under irradiation. In essence, there is a lack of robust theory to inform studies of HDCMs under irradiation. The authors

• factors in a comprehensive thermodynamic approximation. As our model system, we selected a spherical nanoscale particle in an inert medium, for which we utilized the parameters necessary for calculations. Our aim is to investigate the effects of powder dispersion, surface energies of phases, and vacancy

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

• functional theory (DFT) calculations to investigate the modification of the electronic properties of graphene through strain engineering [33]. They found that isotropic and biaxial strains cannot open graphene’s bandgap [33]. In contrast, the presence of biaxial strain and compression along zig-zag (11%) and

• , using first-principles calculations, named ψ-graphene [16]. It is a flat sheet of 5,6,7-membered carbon rings that is dynamically and thermally stable [16][38]. It can be constructed from the short-chain hydrocarbon s-indacene and has the chemical formula C12H8 [16]. Because of the absence of a bandgap

• detailed density functional theory calculations with dispersion correction and on-site Coulomb interaction (DFT(D) + U) to investigate CO2 activation on ψ-graphene and its hydrogenated forms for their application in the electrochemical conversion of CO2 [43]. Faghihnasiri et al. have performed DFT

Investigation of Hf/Ti bilayers for the development of transition-edge sensor microcalorimeters

• Victoria Y. Safonova,
• Anna V. Gordeeva,
• Anton V. Blagodatkin,
• Dmitry A. Pimanov,
• Anton A. Yablokov and
• Andrey L. Pankratov

Beilstein J. Nanotechnol. 2024, 15, 1353–1361, doi:10.3762/bjnano.15.108

• is determined mainly by the noise of the SQUID. The energy resolution δE of the TES is expected to be 0.01 eV according to the calculations based on Equation 2 and Equation 3. The ultimate energy resolution of the TES, provided that a low-noise SQUID is used (current noise of the order 1 pA/Hz1/2

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

• modeling, including reactive classical molecular dynamics and ab initio calculations, we reveal that TA preferentially binds to the most reactive sites on GO surfaces via the oxygen-containing groups or the carbon matrix; van der Waals interaction forces dominate the binding energy. TA exhibits a dose

• are useful to predict and interpret experimental results. We performed, therefore, a multilevel study with different theory levels; reactive classical molecular dynamics enabled the exploration of the chemical and conformational changes of TA and GO, whereas ab initio calculations provided information

• surface of a GO flake in an aqueous environment. This allowed us to explore the chemical and conformational changes occurring in TA and GO. Additionally, ab initio calculations were conducted to investigate the electronic properties of the system, including the identification of the most reactive sites on

Dual-functionalized architecture enables stable and tumor cell-specific SiO₂NPs in complex biological fluids

• Iris Renata Sousa Ribeiro,
• Raquel Frenedoso da Silva,
• Romênia Ramos Domingues,
• Adriana Franco Paes Leme and
• Mateus Borba Cardoso

Beilstein J. Nanotechnol. 2024, 15, 1238–1252, doi:10.3762/bjnano.15.100

• at 100 °C and the percentages of carbon, nitrogen, and hydrogen were obtained. It is noteworthy that only the nitrogen percentages were considered for the calculations. The elemental composition of the NP surface was obtained using a K-Alpha XPS (Thermo Fisher Scientific) which operates with Al Kα X

• 1.0 mg·mL–1) and later used for the quantification of captured SiO2NPs-ZW-FO. The calculations were performed using the value obtained at the maximum of the emission band. Stability of SiO2NPs in cell culture medium and human plasma Dynamic light scattering (DLS) measurements were performed to

• . One-way and two-way analysis of variance (ANOVA) and Tukey’s test were used to compare three or more parametric data. Differences were considered significant when p < 0.05. All statistical calculations were carried out using the R program version 3.6.2 (R Development Core Team, 2019). Results and

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

• and 3.60 keV confirmed the presence of gold and calcium in the sample [36][37]. The identification of calcium reaffirms the formation of cross-links within the nanocomposite. Calculations revealed an average gold fraction of 17.4% (w/w) in the nanocomposite. This high concentration of gold

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

• computed as −5.978 eV and that of the LUMO as −4.221 eV at the DFTB3 level. In comparison, the B3PW91 method yielded −6.116 and −3.242 eV, respectively. Thus, to consider the models obtained here, it is recommended to use DFTB3 to compute the electronic and energetic properties instead of DFT calculations

• commonly used for breast cancer chemotherapy modified with fullerene derivatives as drug nanocarriers was carried out. The CXCR7 protein was selected as a target for molecular docking calculations; the drugs were studied in the isolated form and modified with C60 fullerene and with the water-soluble C60

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

• –k dispersion reveals the investigated material’s key electronic properties. The calculations reveal a direct bandgap of 1.12 eV for monolayer Ge2Se2. We further extract critical optical parameters using the Kubo–Greenwood formalism and Kramers–Kronig relations. A significantly large absorption

• ][50][51], while all the simulation parameters for Ge2Se2 have been derived from the DFT calculations as discussed in the previous section. All simulation parameters are summarized in Table 1 Performance estimation Using the proposed model, we have estimated the performance of the solar cell in terms

• parameter of 0.1 and mixing parameters of 25%. An ultrasoft, scalar relativistic pseudopotential of Troullier–Martins type [71] has been used to model the core corrections in the calculations. The valence electronic configuration for Ge and Se is taken as 4s24p23d10 and 4s24p43d10, respectively, and all

Introducing third-generation periodic table descriptors for nano-qRASTR modeling of zebrafish toxicity of metal oxide nanoparticles

• Supratik Kar and
• Siyun Yang

Beilstein J. Nanotechnol. 2024, 15, 1142–1152, doi:10.3762/bjnano.15.93

• need for extensive calculations or software utilization, unlike quantum chemical descriptors. In our earlier work, we have proposed seven and sixteen descriptors, which were classified as first- and second-generation periodic table descriptors, respectively [31][34]. In this study, we have proposed

• performing the model’s calculations 100 times by rearranging the dependent variables while maintaining the original independent variables constant [39]. A Y-randomization study has been performed employing “MLR Y-Randomization Test 1.2”, available at https://teqip.jdvu.ac.in/QSAR_Tools/. Following the Y

• -generation periodic table descriptors has demonstrated that even in the absence of complex quantum chemical calculations, we can achieve high predictive accuracy. This simplification of the descriptor calculation process not only makes the approach more accessible. It also significantly reduces the

Local work function on graphene nanoribbons

• Daniel Rothhardt,
• Amina Kimouche,
• Tillmann Klamroth and
• Regina Hoffmann-Vogel

Beilstein J. Nanotechnol. 2024, 15, 1125–1131, doi:10.3762/bjnano.15.91

• density functional theory calculations, which verify that the maps reflect the doping of the nanoribbons. Our results help to understand the relation between atomic structure and electronic properties both in high-resolution images and in the distance dependence of the LCPD. Keywords: graphene

• . Variations in the measurement reveal local work function differences, which are ascribed to the Fermi level shift resulting from the charge transfer between the GNR and the Au substrate. Our results indicate that GNRs are positively charged compared to Au. This is confirmed by calculations and by distance

• were covered by Au from the sample surface because of tip–sample interactions as we have observed a tip–sample contact prior to taking the data used here. All calculations were done using the Vienna Ab initio Simulation Package [28][29] (vasp-5.4.4) with the PBE functional [30] and a projector