Emerging strategies in the sustainable removal of antibiotics using semiconductor-based photocatalysts

• Yunus Ahmed,
• Keya Rani Dutta,
• Parul Akhtar,
• Md. Arif Hossen,
• Md. Jahangir Alam,
• Obaid A. Alharbi,
• Hamad AlMohamadi and
• Abdul Wahab Mohammad

Beilstein J. Nanotechnol. 2025, 16, 264–285, doi:10.3762/bjnano.16.21

• wastewater treatment. Titanium dioxide-based materials TiO2 is the most commonly used photocatalyst for antibiotic removal owing to its unique features. In nanostructured forms, this substance exhibits outstanding physical and chemical durability, a high ratio of surface area to volume, adjustable electronic

• properties, exceptional photocatalytic performance, lack of toxicity, widespread availability, and cost efficiency [65]. It has a broad bandgap (3.2 eV). Therefore, it can be activated only by UV radiation, which is only a small part of the solar spectrum. This feature makes TiO2 not suitable for outdoor

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

• structure and properties of these systems is very limited. Besides, to the best of our knowledge, there is a dearth of theoretical literature specifically addressing the study of magnetic clusters within zeolites. With this motivation, the present study evaluates the electronic properties of the magnetite

• 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

• cluster (see Figure 1), as proposed by Ermakov et al. [56], for the purposes of this study. After separately obtaining the optical and electronic properties of both the NaA zeolite and the cluster, our next step involved locating the position of minimum energy for the cluster within the zeolite framework

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

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

• atoms. These defects can significantly alter the structural, mechanical, and electronic properties of materials. This prompts the questions: How do radiation-induced defects influence first-order phase transformations in nanoscale systems? Can radiation-induced defects initiate polymorphic transitions

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

• engineering can be achieved through different techniques like (i) doping, where the introduction of dopants or impurities modifies the EBS [21], (ii) strain engineering by inserting mechanical strain to alter the electronic properties [22][23], and (iii) defect engineering [24]. Among these techniques, strain

• 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

• armchair (−20%) directions can open the bandgap of graphene up to 1 eV [33]. The application of strain engineering is not restricted to tailoring the electronic properties of graphene; it can also be employed to change the electronic characteristics of novel 2D post-graphene materials [34][35][36]. Xu et

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

• regarding the electronic properties of the system, such as the most reactive sites and their interactions. Our findings provided new insights into toxicity mitigation and behavior of GO in the environment, as well as, the safety of application of TA for synthesis and functionalization of this nanomaterial

• 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

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

• the investigated structure’s dynamic stability. Electronic and transport properties The electronic properties of materials play a crucial role in predicting the material behavior and transport parameters and, hence, its prospective applications. We investigated the electronic properties of monolayer

• design of future photovoltaic materials. Material simulation using DFT The structural and electronic properties have been investigated using an ab initio computational approach within the density functional theory (DFT) framework as implemented in the Quantum Espresso (QE) code [65][66]. We started our

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

• , Switzerland current address: Department of Physics, University of Basel, CH-4056 Basel, Switzerland Institute of Chemistry, University of Potsdam, Karl-Liebknecht-Str. 24–25, 14476 Potsdam-Golm, Germany 10.3762/bjnano.15.91 Abstract Graphene nanoribbons show exciting electronic properties related to the

• 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

• nanoribbons; Kelvin probe force microscopy; local contact potential difference; Introduction Graphene’s electronic properties are determined by its two-dimensionality as well as by its semimetallic gapless conical band structure [1]. Its electronic behavior depends strongly on the location of the Fermi level

Interface properties of nanostructured carbon-coated biological implants: an overview

• Mattia Bartoli,
• Francesca Cardano,
• Erik Piatti,
• Stefania Lettieri,
• Andrea Fin and
• Alberto Tagliaferro

Beilstein J. Nanotechnol. 2024, 15, 1041–1053, doi:10.3762/bjnano.15.85

• deeply affects its electronic properties, which are considerably inferior compared with neat graphene. However, GO can be suspended in several solvents and easily functionalized to act as a chemical platform [48]. rGO stands as a compromise between the easier handling of GO and the properties of neat

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

• , except for a few stable even and odd clusters. The electronic properties of the calcium cluster were studied with an all-electron FHI-aims code. In the G0W0 calculation, the magic cluster Ca10 has relatively high ionization potential and low electron affinity. The obtained ionization potentials from the

• thermodynamic properties [1][13][14]. However, there are no systematic studies on the electronic and structural properties of the series of calcium clusters. Apart from some theoretical studies on calcium clusters, there are no systematic discussions on neutral cluster structural and electronic properties

• technological advancements [2]. We used the DFT + GW scheme to investigate the electronic properties and structures of neutral Can (n = 2–20) clusters. From the DFT [17][18], one can obtain the accurate binding energies of the clusters, whereas the study of electronic properties from the GW approximation

Identification of structural features of surface modifiers in engineered nanostructured metal oxides regarding cell uptake through ML-based classification

• Indrasis Dasgupta,
• Totan Das,
• Biplab Das and
• Shovanlal Gayen

Beilstein J. Nanotechnol. 2024, 15, 909–924, doi:10.3762/bjnano.15.75

• ionization potential with the Moreau–Broto autocorrelation to measure the structural and electronic properties of surface modifiers [51] and has a negative impact on the cellular uptake of ENMOs. For example, in the case of surface modifiers 11, 24, 59, and 97, higher values of the AATS7i descriptor result

Exploring surface charge dynamics: implications for AFM height measurements in 2D materials

• Mario Navarro-Rodriguez,
• Andres M. Somoza and
• Elisa Palacios-Lidon

Beilstein J. Nanotechnol. 2024, 15, 767–780, doi:10.3762/bjnano.15.64

• –sample capacitance [77], also allows one to discriminate GO from rGO. While a quantitative interpretation of the 2ωelec contrast in 2D materials necessitates further elucidation, it has proven reliable and robust for distinguishing materials with distinct electronic properties and, in particular, for

• also by applying an external AC voltage. This approach presents distinct advantages, allowing for precise tuning of both amplitude and frequency, providing an alternative path for exploring the electronic properties of 2D materials, which will be addressed in the future. (a) Topography of a stack of GO

Gold nanomakura: nanoarchitectonics and their photothermal response in association with carrageenan hydrogels

• Nabojit Das,
• Vikas,
• Akash Kumar,
• Sanjeev Soni and
• Raja Gopal Rayavarapu

Beilstein J. Nanotechnol. 2024, 15, 678–693, doi:10.3762/bjnano.15.56

• temperature [2]. The mean free path of an electron is influenced by shape/size of the metal nanoparticles which ultimately governs their physical, chemical, optical, magnetic, catalytic, and electronic properties [3]. All plasmonic metals exhibit optical phenomena over a range of electromagnetic radiation

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

• literature to study the stability of these structures. We further assess the electronic properties, including the ionization potential, using the all-electron FHI-aims code employing G0W0 calculations, and the G0W0Г0(1) correction for a few smaller clusters, which provides a better estimation of the

• decreases. Bulk zinc has metallic characteristics because of the overlap of the s and p orbitals. In the past, Zn clusters have been analyzed both experimentally and theoretically, where the studies were mainly conducted to determine the stability and electronic properties of the zinc cluster ground state

Graphene removal by water-assisted focused electron-beam-induced etching – unveiling the dose and dwell time impact on the etch profile and topographical changes in SiO₂ substrates

• Aleksandra Szkudlarek,
• Jan M. Michalik,
• Inés Serrano-Esparza,
• Zdeněk Nováček,
• Veronika Novotná,
• Piotr Ozga,
• Czesław Kapusta and
• José María De Teresa

Beilstein J. Nanotechnol. 2024, 15, 190–198, doi:10.3762/bjnano.15.18

• extraordinary mechanical and electronic properties. Although many years have passed since its discovery, manipulating single graphene layers is still challenging using standard resist-based lithography techniques. Recently, it has been shown that it is possible to etch graphene directly in water-assisted

Spatial variations of conductivity of self-assembled monolayers of dodecanethiol on Au/mica and Au/Si substrates

• Julian Skolaut,
• Jędrzej Tepper,
• Federica Galli,
• Wulf Wulfhekel and
• Jan M. van Ruitenbeek

Beilstein J. Nanotechnol. 2023, 14, 1169–1177, doi:10.3762/bjnano.14.97

• SAM by the tip during imaging. Studies of the extent and type presented here can be used as the basis for well-founded statements concerning electronic properties such as the current–voltage characteristics of the molecular SAM. To this purpose, the characteristics should only be averaged over

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

• displacements due to significant mismatch. Finally, analyzing the electronic properties, we demonstrate that Au/Ge systems have metallic character, but covalent-like bonding states between interfacial Ge and Au atoms are also present. Keywords: Au/Ge heterostructures; density functional theory; electronic

• microscopy image [23] one can identify the Au-hcp plane parallel to Ge substrate as (010). We discuss the optimized structures and defects that could stabilize the interface. Finally, we demonstrate the electronic properties of Au/Ge junctions and the formation of Ge–Au bonds at the interface. The Appendices

• this heterostructure. Electronic structure Here we discuss electronic properties of the optimized defect-free Au/Ge interface structures investigated in the previous section, that is, the variants C and D of the Au-fcc(011)/Ge(001) interface and the Au-hcp(010)/Ge(111) heterostructure shown in Figure

Dual-heterodyne Kelvin probe force microscopy

• Benjamin Grévin,
• Fatima Husainy,
• Dmitry Aldakov and
• Cyril Aumaître

Beilstein J. Nanotechnol. 2023, 14, 1068–1084, doi:10.3762/bjnano.14.88

• depositing caesium lead halide perovskite nanosheets (NSs) on a highly oriented pyrolytic graphite (HOPG) substrate. Lead halide perovskites have emerged recently as materials with unique optical and electronic properties, such as high absorption coefficients, high defect tolerance, and charge mobility. Due

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

• , environmental, food safety, and health analyses. They have exceptional physico-chemical and opto-electronic properties, a high surface area-to-volume ratio, and their surfaces are easy to functionalize. Additionally, compared to their bulk counterparts, nanomaterials are particularly sensitive to changes in

• already described, the following is a brief outline of some of the desirable qualities of MOFs that are required for developing opto-electrochemical sensors. Electronic properties: Electrostatic potential, density of states, electron density, bandgap, and conductivity are some of a MOF’s crucial

• conductive porous materials has only recently come to light. Recent research has demonstrated that the nature of metal clusters, their size, and the kind of organic linkers all affect the MOFs’ electronic properties [80][81]. To clarify the electrical properties of MOFs, Kuc et al. [80] used tight-binding

Molecular nanoarchitectonics: unification of nanotechnology and molecular/materials science

• Katsuhiko Ariga

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

• bandgap engineering of porous graphene nanoribbons via their width and edge arrangement, periodic nanostructures provide a means to control the electronic properties of graphene nanoribbons. Ma, Tan, Wang, and co-workers have synthesized 5,8-dibromopicene on Au(111) surfaces via trans- and cis-coupling to

• . Nanoarchitectonics of graphene nanoribbon heterojunctions has the potential to be a major technological breakthrough because of the rational design and by virtue of the extraordinary structural and electronic properties of such heterojunctions. However, graphene nanoribbon heterojunction structures made by bottom-up

• on-surface synthetic nanoarchitectonics. Coronoids are compounds possessing both polycyclic aromatic macrocycles and defined cavities. Because of their unique electronic structures, they receive much attention. The electronic properties of these nanoporous graphene-like compounds are modified through

Bismuth-based nanostructured photocatalysts for the remediation of antibiotics and organic dyes

• Akeem Adeyemi Oladipo and
• Faisal Suleiman Mustafa

Beilstein J. Nanotechnol. 2023, 14, 291–321, doi:10.3762/bjnano.14.26

• visible in Bi nanowires with a diameter of around 1–3 nm, but as the diameter increased, they became less visible because of the intense quantum confinement effect. In addition to the electronic properties of Bi, its outstanding optical properties have a big impact on how effective it is as a

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

• properties [3][4][5]. Moreover, as-synthesized SWCNTs typically possess a wide range of diameters and chiralities, leading to an inhomogeneous distribution of optical and electronic properties [5]. Nevertheless, most SWCNT applications, including thin-film electronics, require individual constituent parts

Photoelectrochemical water oxidation over TiO₂ nanotubes modified with MoS₂ and g-C₃N₄

• Phuong Hoang Nguyen,
• Thi Minh Cao,
• Tho Truong Nguyen,
• Hien Duy Tong and
• Viet Van Pham

Beilstein J. Nanotechnol. 2022, 13, 1541–1550, doi:10.3762/bjnano.13.127

• expensive synthesis equipment [29][36][37][38]. In this study, we compare properties and PEC water splitting efficiency of TNAs combined with the typical 2D materials MoS2 and g-C3N4 obtained with the same synthesis procedure. Insightful studies about optical and electronic properties have been conducted to

LED-light-activated photocatalytic performance of metal-free carbon-modified hexagonal boron nitride towards degradation of methylene blue and phenol

• Nirmalendu S. Mishra and
• Pichiah Saravanan

Beilstein J. Nanotechnol. 2022, 13, 1380–1392, doi:10.3762/bjnano.13.114

• agate mortar pestle to form a uniform white mixture. The bandgap could be regulated by the amount of carbon substituted into the lattice sites, with higher concentration of C atoms leading to better light harvesting and electronic properties [17][18]. Thus, the amount of glucose utilized for this study

• utilization property. Electronic properties and zeta potential The electronic properties exhibited by as-synthesized samples were also studied through light-induced EPR measurements. The Figure 4a demonstrates EPR spectra of MBN-25, MBN-50, and MBN-80. The samples exhibit single Lorentzian lines which can be

Enhanced electronic transport properties of Te roll-like nanostructures

• E. R. Viana,
• N. Cifuentes and
• J. C. González

Beilstein J. Nanotechnol. 2022, 13, 1284–1291, doi:10.3762/bjnano.13.106

• ][27]. This model has been successfully used to analyze the electronic properties of single semiconductor NWs of different cross sections and materials such as ZnO [27], SnO2 [16][19], and GaAs [17][18][28]. In this case, the calculations were done using μh = gmL2/(VdsCox) and p = 1/(eρμh), where gm