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

• the high binding energy observed between water and porous h-BN, despite Mulliken analysis indicating no significant charge transfer. The calculated O–-H bond lengths suggest the presence of hydrogen bonding, and a comparison of binding energies obtained using PBE and BH functionals indicates that van

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

• . The 23 eV gap between two binding energies suggests that the Zn element is in a +2 oxidation state. The 1s orbital spectra of oxygen in Ag–ZnO samples are shown in Figure 7c, revealing a peak with a binding energy of 528 eV. The oxygen peak can be resolved into two distinct peaks, which indicates two

Engineered PEG–PCL nanoparticles enable sensitive and selective detection of sodium dodecyl sulfate: a qualitative and quantitative analysis

• Soni Prajapati and
• Ranjana Singh

Beilstein J. Nanotechnol. 2025, 16, 385–396, doi:10.3762/bjnano.16.29

• information about the elemental composition, chemical states, and electronic states of the elements present in the nanoparticles. The XPS spectra of the PEG–PCL nanoparticles (Figure 2e) showed prominent peaks at binding energies of 284.8, 532.7, and 486.7 eV, corresponding to carbon, oxygen, and tin

Pulsed laser in liquid grafting of gold nanoparticle–carbon support composites

• Madeleine K. Wilsey,
• Teona Taseska,
• Qishen Lyu,
• Connor P. Cox and
• Astrid M. Müller

Beilstein J. Nanotechnol. 2025, 16, 349–361, doi:10.3762/bjnano.16.26

• ][56][57][58]. Two peaks were needed to fit the high-resolution O 1s region spectra with central binding energies of (532.0 ± 0.5) eV, consistent with C=O functional groups, and (533.5 ± 0.5) eV, assigned to C–O species [52][53][54][55], in keeping with prior data for hydrophilic carbon fiber paper [22

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

• integration of MOFs in the polymeric membrane [113][137][143][146][147]. XPS is commonly used for obtaining spectra of the chemical composition of the outermost 10 nm of a surface. Specifically, XPS provides a spectral representation of binding energies on the surface, which can be referenced to specific

TiO₂ immobilized on 2D mordenite: effect of hydrolysis conditions on structural, textural, and optical characteristics of the nanocomposites

• Marina G. Shelyapina,
• Rosario Isidro Yocupicio-Gaxiola,
• Gleb A. Valkovsky and
• Vitalii Petranovskii

Beilstein J. Nanotechnol. 2025, 16, 128–140, doi:10.3762/bjnano.16.12

• shifted towards lower binding energies (74.6–74.8 eV), and a shoulder appears at 77.5–76.9 and 76.8–76.4 eV for Ti-WNh-C and Ti-ENh-C, respectively. An exemplary decomposition of the Al 2p XPS spectrum for Ti-W24h-C is shown in the inset of Figure 4a. For the Ti-WNh-C series, the position of the

Ion-induced surface reactions and deposition from Pt(CO)₂Cl₂ and Pt(CO)₂Br₂

• Mohammed K. Abdel-Rahman,
• Patrick M. Eckhert,
• Atul Chaudhary,
• Johnathon M. Johnson,
• Jo-Chi Yu,
• Lisa McElwee-White and
• D. Howard Fairbrother

Beilstein J. Nanotechnol. 2024, 15, 1427–1439, doi:10.3762/bjnano.15.115

• with the Pt species produced as a result of ion irradiation (red). The solid and dashed purple lines indicate the binding energies for the Pt 4f7/2 peaks associated with the Pt(II) and Pt(0) parent and product species, respectively. A comparison of the CO loss (left) and Pt(II) reduction (right) from

A biomimetic approach towards a universal slippery liquid infused surface coating

• Ryan A. Faase,
• Madeleine H. Hummel,
• AnneMarie V. Hasbrook,
• Andrew P. Carpenter and
• Joe E. Baio

Beilstein J. Nanotechnol. 2024, 15, 1376–1389, doi:10.3762/bjnano.15.111

• spectra (Figure 3b,d,f) yield peak envelopes made up of four distinct peaks. These four peaks from high to low binding energies, correspond to C–C/C–H bonds (285 eV), C=O bonds (288 eV), and two peaks related to fluorinated species (CF2 at 290.6 eV and CF3 at 293 eV) [28][42]. The C–C and C=O peaks likely

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

• transferred from neutrinos to helium against the background of binding energies, that is, not worse than 0.1 meV. However, a lower resolution is sufficient to detect that a scattering event has taken place, it is estimated that δE of less than 1 eV will already suffice for this purpose. Microcalorimeters

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

•  1, Figure S2 shows that the number of interacting atoms (i.e., atoms with distances less than 3.0 Å) between TA and GO is not directly correlated with the binding energy. However, a higher number of weak vdW interactions can lead to similar binding energies as those of snapshots that have fewer

• into equally spaced snapshots, and the average binding energies and standard error of the mean between TA and GO structures were calculated from DFT calculations. Figure 5 shows that the interaction between TA and GO increases with the oxidation level of the GO surface, which can be explained by the

• surfaces via oxygen-containing functional groups, resulting in enhanced binding energies. Nevertheless, the adsorption of TA also involves weaker interactions mediated by the carbon framework. DFT calculations using Fukui functions demonstrated that TA interacts with the most reactive sites of GO, and van

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

• /bjnano.15.82 Abstract Electronic and structural properties of calcium clusters with a varying size range of 2–20 atoms are studied using a two-step scheme within the GW and density functional theory (DFT) with generalized gradient approximation (GGA). The GGA overestimates the binding energies, optimized

• clusters are limited to the dimer, where the binding energies and/or the ionization potentials (IPs) were determined spectroscopically [9][10][11][12]. In addition to the experiments, a few theoretical DFT studies on calcium clusters focus only on metallic behavior, vibrational frequency analysis, and

• . Moreover, some studies have shown controversy in the binding energies of ground state clusters even for similar geometry and functionals used for calculation [1][13]. In addition, there are no reported G0W0 studies for Ca clusters, which in the past have provided better IP and Egap for various systems. For

Intermixing of MoS₂ and WS₂ photocatalysts toward methylene blue photodegradation

• Maryam Al Qaydi,
• Nitul S. Rajput,
• Michael Lejeune,
• Abdellatif Bouchalkha,
• Mimoun El Marssi,
• Steevy Cordette,
• Chaouki Kasmi and
• Mustapha Jouiad

Beilstein J. Nanotechnol. 2024, 15, 817–829, doi:10.3762/bjnano.15.68

• binding energies). This means there is no chemical shift in the compounds, implying that the intermixing of Mo and W did not disturb the chemical environment, and the elements retained a stable chemical bond. Microstructure analysis Figure 4 shows scanning electron microscopy (SEM) images of all

Investigating ripple pattern formation and damage profiles in Si and Ge induced by 100 keV Ar⁺ ion beam: a comparative study

• Indra Sulania,
• Harpreet Sondhi,
• Tanuj Kumar,
• Sunil Ojha,
• G R Umapathy,
• Ambuj Mishra,
• Ambuj Tripathi,
• Richa Krishna,
• Devesh Kumar Avasthi and
• Yogendra Kumar Mishra

Beilstein J. Nanotechnol. 2024, 15, 367–375, doi:10.3762/bjnano.15.33

• and energy of the incoming ion and on the mass of the target atom. It may be expressed as the spatial distribution of the energy transferred/deposited within the target [27][28]. Sometimes the energy distribution on the target atoms at the surface may be sufficient to overcome binding energies so as

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

• curve fitting after Shirley background subtraction [38]. The two major symmetric peaks at 35.87 and 38.00 eV binding energies correspond to the 4f7/2 and 4f5/2 levels (spin–orbit splitting: 2.13 eV), respectively, indicating the presence of W6+ in the as-deposited WOx films [38][39]. The two minor peaks

• at 34.78 and 36.92 eV can be designated to 4f7/2 and 4f5/2 levels of the W5+ oxidation state [40]. Similarly, the presence of W6+ and W5+ is observed in the annealed WOx films, where the W 4f7/2 and W 4f5/2 peaks corresponding to the W6+ state are found at slightly smaller binding energies (35.82 and

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

• ionization potential compared to other methods. Keywords: binding energies; CALYPSO structure prediction; DFT; G0W0 studies; zinc clusters; zinc isomers; Introduction Zinc is a group-IIB element that is frequently used as a galvanizing material and in storage media as an anode [1][2][3]. However, its

• presented, and binding energies are discussed. In addition, we have also explored the ionization potentials, electron affinities, and energy gaps for the series of Zn clusters. Geometrical structures Various theoretical studies have been performed regarding the structural properties of Zn clusters. Among

• such, a DFT study employing the PBE functional revealed that the symmetric structures are less stable than the structures with lower symmetry [6]. There are also experimental and theoretical studies to determine the binding energies of Zn clusters [4][5][25]. In addition, in an experimental study also

Multiscale modelling of biomolecular corona formation on metallic surfaces

• Parinaz Mosaddeghi Amini,
• Ian Rouse,
• Julia Subbotina and
• Vladimir Lobaskin

Beilstein J. Nanotechnol. 2024, 15, 215–229, doi:10.3762/bjnano.15.21

• surface. At the largest scale, our methodology employs a coarse-grained (CG) kinetic Monte Carlo (KMC) method [16] to simulate competitive adsorption of biomolecules onto the aluminum surface. To achieve this, we evaluate individual binding energies at various orientations (represented by heatmaps) for

• orientation of each individual protein, a primary coarse-graining step was performed. In this part, we use the UA model to predict the protein–NP binding energies. This model takes into account various factors, such as the material’s chemical composition, size, shape, surface roughness, charge

• results and detailed information on the calculation can be found in Supporting Information File 1, Figure S2 and Figure S3, which illustrate the variations in adsorption energies as a function of NP size. Within the range of 2–20 nm the binding energies of ALAC, BLAC, BC, and BSA show an initial increase

Low temperature atomic layer deposition of cobalt using dicobalt hexacarbonyl-1-heptyne as precursor

• Mathias Franz,
• Mahnaz Safian Jouzdani,
• Lysann Kaßner,
• Marcus Daniel,
• Frank Stahr and
• Stefan E. Schulz

Beilstein J. Nanotechnol. 2023, 14, 951–963, doi:10.3762/bjnano.14.78

• the carbonyl groups [33]. No evidence could be found of cobalt carbide formation, which would result in binding energies of approximately 284 eV or below [34][35]. The oxygen 1s peak has its maximum at 532.2 eV (Figure 5). However, assuming just one feature will result in a poor fitting result with an

Titania nanoparticles for photocatalytic degradation of ethanol under simulated solar light

• Evghenii Goncearenco,
• Iuliana P. Morjan,
• Claudiu Teodor Fleaca,
• Florian Dumitrache,
• Elena Dutu,
• Monica Scarisoreanu,
• Valentin Serban Teodorescu,
• Alexandra Sandulescu,
• Crina Anastasescu and
• Ioan Balint

Beilstein J. Nanotechnol. 2023, 14, 616–630, doi:10.3762/bjnano.14.51

• are shown in Figure 4d and were fitted with two peaks. The peaks at binding energies of 529.9 and 530.5 eV are attributed, respectively, to oxygen bound to Ti4+ and the adsorption of –OH on the surface [50][51]. The XPS results do not show differences between the two series of samples and do not

Mixed oxides with corundum-type structure obtained from recycling can seals as paint pigments: color stability

• Dienifer F. L. Horsth,
• Julia de O. Primo,
• Nayara Balaba,
• Fauze J. Anaissi and
• Carla Bittencourt

Beilstein J. Nanotechnol. 2023, 14, 467–477, doi:10.3762/bjnano.14.37

• of end states that will be seen in the photoelectron spectrum as a multipeak envelope [25][26]. The Fe 2p spectrum (Figure 4e) shows the characteristic doublet of Fe 2p1/2 and Fe 2p3/2 at binding energies of 725.1 and 711.1 eV, respectively. The prominent peaks of Fe 2p are accompanied by

• characteristic Fe3+ satellites at higher binding energies (shifted by ca. 9 eV from Fe 2p3/2) [27], similar to that reported in [28]. Electronic spectroscopy In the UV–vis absorption spectrum of sample 1 (Figure 5a), the prominent band with a maximum centered at 588 nm can be attributed to the 4A2→4T2 transition

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

Spindle-like MIL101(Fe) decorated with Bi₂O₃ nanoparticles for enhanced degradation of chlortetracycline under visible-light irradiation

• Chen-chen Hao,
• Fang-yan Chen,
• Kun Bian,
• Yu-bin Tang and
• Wei-long Shi

Beilstein J. Nanotechnol. 2022, 13, 1038–1050, doi:10.3762/bjnano.13.91

• increased electron density on Fe3+ [42][57]. As shown in Figure 4c, the Bi 4f spectra of BOM-20 were fitted by two peaks at 159.5 and 164.9 eV, which are assigned to Bi 4f7/2 and Bi 4f5/2, respectively, corroborating the presence of Bi3+ [52][57]. The binding energies of Bi 4f at 159.5 and 164.9 eV of BOM

Electrocatalytic oxygen reduction activity of AgCoCu oxides on reduced graphene oxide in alkaline media

• Iyyappan Madakannu,
• Indrajit Patil,
• Bhalchandra Kakade and
• Kasibhatta Kumara Ramanatha Datta

Beilstein J. Nanotechnol. 2022, 13, 1020–1029, doi:10.3762/bjnano.13.89

• satellite peaks at 802.2 and 785.1 eV (Figure 6b). The peak difference between 2p1/2 and 2p3/2 and the satellite peak assignment represent the existence of cobalt atoms in Co2+ and Co3+ chemical states [34]. Likewise, the high-resolution spectrum of copper displayed Cu 2p1/2 and Cu 2p3/2 binding energies at

Hierarchical Bi₂WO₆/TiO₂-nanotube composites derived from natural cellulose for visible-light photocatalytic treatment of pollutants

• Zehao Lin,
• Zhan Yang and
• Jianguo Huang

Beilstein J. Nanotechnol. 2022, 13, 745–762, doi:10.3762/bjnano.13.66

• , and W. The high-resolution XPS spectrum of the Bi 4f region (Figure 5a) shows two peaks at 164.1 and 158.8 eV, which are indexed to the binding energies of Bi 4f5/2 and Bi 4f7/2, respectively, proving the existence of Bi(III) in Bi2WO6 [44]. The high-resolution XPS spectrum of the W 4f region (Figure

•  5b) represents the spin–orbit split lines of W 4f5/2 and W 4f7/2 at 36.7 and 34.9 eV, respectively, indicating the existence of W(VI) in Bi2WO6 [45]. As displayed in Figure 5c, there are two peaks at 464.1 and 458.3 eV that are attributed to the binding energies of Ti 2p1/2 and Ti 2p3/2 in the high

• two strong peaks at 586.8 and 577.2 eV that were attributed to the binding energies of Cr 2p1/2 and Cr 2p3/2, which are assigned to Cr(III) [60]. Besides, the weak peak at 580.2 eV is indexed to the spin–orbit split line of Cr 2p3/2, which corresponds to Cr(VI) [54], suggesting that the 70%−Bi2WO6

A nonenzymatic reduced graphene oxide-based nanosensor for parathion

• Sarani Sen,
• Anurag Roy,
• Ambarish Sanyal and
• Parukuttyamma Sujatha Devi

Beilstein J. Nanotechnol. 2022, 13, 730–744, doi:10.3762/bjnano.13.65

• types are observed from the deconvolution of the peaks shown in Figure 2A. They show an increase in binding energies evidencing the presence of C–OH, C–C, C–O–C, and C=O bonds in GO. The O 1s spectra of synthesized GO can be deconvoluted into three peaks, corresponding to contributions from carbonyl and

• : Chemical sample table indicating corresponding CAS, supplier and other details. Table S2: Experimental sample table for composition analysis using binding energies of GO and RGO by XPS. Table S3: Experimental sample table for the modified glassy carbon electrode electrochemical characteristics. Figure S1

Design and selection of peptides to block the SARS-CoV-2 receptor binding domain by molecular docking

• Kendra Ramirez-Acosta,
• Ivan A. Rosales-Fuerte,
• J. Eduardo Perez-Sanchez,
• Alfredo Nuñez-Rivera,
• Josue Juarez and
• Ruben D. Cadena-Nava

Beilstein J. Nanotechnol. 2022, 13, 699–711, doi:10.3762/bjnano.13.62

• included in region III are characterized by a high fraction of random-coil secondary structures with binding energies between −5.7 and −6.3 kcal/mol. Additionally, the final surface area (Af) of peptides docked to the RBD increased, indicated by positive values of ∆A = Af − A0, where Af and A0 are the

• of binding energy. However, this computational tool gives comparably low binding energies of peptide–protein docking due to the molecular size, high flexibility, and complexing conformation of the peptide ligand, in addition to the simplification of the analysis of ADV (the electrostatic and

• similar to previous reports in which short peptides were docked to RBD [14]. However, the binding energy reported in the present research contrasts with several studies that reported higher binding energies between the theoretical peptides and RBD [62][63], probably due to the software used in the