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

• materials, including MXene’s, transition-metal dichalcogenides (TMDCs) and van der Waals structures [21]. Among the various sets of 2D materials, TMDCs (with the general formula of MX2, where M is a transition metal and X is a chalcogen) attract the broad attention of the research community regarding their

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

• . Apart from the accuracy of the functional, there can be a van der Waals interaction effect for clusters, which can be calculated by semi-empirical corrections added to the conventional density functional approximation and needs detailed assessment for small clusters (n = 2–10). In such cases, DFT-D

• difference can be due to two reasons. First is the use of a different functional and second are the basis sets and accuracy, which are different for the reported data compared with our work. In addition, van der Waals dispersion effects can also affect the binding energies of clusters, which need semi

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

• lithography; Perspective As of the time of this writing, it has been 24 years since the seminal work by Kellar Autumn and his colleagues demonstrated how a single gecko foot hair could generate adhesion [1]. Autumn’s discovery that van der Waals forces were the primary mechanism behind the extraordinary

• and high performance that it would be possible to build laminates, composites, clothing, and protective equipment out of these adhesive materials. We can ideally enable a type of van der Waals-based construction set for manufacturing products with strong, reversibly adhered laminates to improve

Exfoliation of titanium nitride using a non-thermal plasma process

• Priscila Jussiane Zambiazi,
• Dolores Ribeiro Ricci Lazar,
• Larissa Otubo,
• Rodrigo Fernando Brambilla de Souza,
• Almir Oliveira Neto and
• Cecilia Chaves Guedes-Silva

Beilstein J. Nanotechnol. 2024, 15, 631–637, doi:10.3762/bjnano.15.53

• -dimensional (2D) materials with exceptional physical and chemical properties. These materials are typically exfoliated from three-dimensional (3D) layered crystals characterized by atomically thin layers held together by strong in-plane covalent bonds and weak out-of-plane van der Waals (vdW) forces. Apart

• a distinct class of 2D materials. These novel materials consist of ultrathin nanosheets but are synthesized from non-van der Waals (n-vdW) bulk crystals featuring strong chemical bonds in all directions [5]. In general, n-vdW crystals combine the 2D structural characteristics with properties

Directed growth of quinacridone chains on the vicinal Ag(35 1 1) surface

• Niklas Humberg,
• Lukas Grönwoldt and
• Moritz Sokolowski

Beilstein J. Nanotechnol. 2024, 15, 556–568, doi:10.3762/bjnano.15.48

• [30]. The shown hard-sphere models of QA use bond lengths [31] and van der Waals radii [27] from the literature. Results and Discussion The Ag(35 1 1) surface The Ag(35 1 1) surface is vicinal (i.e., tilted by an angle of 2.3°) with respect to the Ag(100) surface. The step direction is along the [10

• der Waals radii used for the molecular models were taken from [27]. QA on the Ag(35 1 1) surface deposited at a sample temperature of 300 K. (a) STM image (UBias = −1.55 V, I = 40 pA) showing many parallel QA chains with the two azimuthal orientations A and D. The left-hand side of a step edge

• ). For the chain orientation E there exists the energetically equivalent chain with molecules of the opposite chirality. The color code of the atoms is: black = carbon, gray = hydrogen, blue = nitrogen, and red = oxygen. (b) Structural formula and hard-sphere model with dimensions of QA. The nominal van

On the additive artificial intelligence-based discovery of nanoparticle neurodegenerative disease drug delivery systems

• Shan He,
• Julen Segura Abarrategi,
• Harbil Bediaga,
• Sonia Arrasate and
• Humberto González-Díaz

Beilstein J. Nanotechnol. 2024, 15, 535–555, doi:10.3762/bjnano.15.47

• donor atoms from P_VSA-like descriptors), Dn17 = Vxcoat (McGowan volume), Dn18 = VvdwMGcoat (van der Waals volume from McGowan volume), Dn19 = VvdwZAZcoat (van der Waals volume from the Zhao–Abraham–Zissimos equation), and Dn20 = PDIcoat (packing density index). PT data preprocessing Apart from the

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

• trend, which follows the behavior of metallic bandgaps. One exception is the zinc dimer, for which our bandgap from calculations is relatively high, which may be attributed to the van der Waals forces. The HOMO–LUMO gap trend shows that, at larger sizes, the behavior of the cluster becomes close to

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

• -bonded potential () (including van der Waals (vdW) repulsion and solvent effects), a long-range core vdW potential (), and an electrostatic potential (Uel). Through interaction potentials for specific AAs with the NP, the overall interaction potential between the NP and the complete protein (Up−NP) is

Assessing phytotoxicity and tolerance levels of ZnO nanoparticles on Raphanus sativus: implications for widespread adoptions

• Pathirannahalage Sahan Samuditha,
• Nadeesh Madusanka Adassooriya and
• Nazeera Salim

Beilstein J. Nanotechnol. 2024, 15, 115–125, doi:10.3762/bjnano.15.11

• microvoids in the liquid. This exerted a shear force on NP agglomerates, effectively overcoming the van der Waals force that holds them together [56]. The effect of ZnO NPs on soluble protein and IAA contents Plants grown in coir medium treated with 10,000 mg/L did not survive. Therefore, protein and IAA

Fluorescent bioinspired albumin/polydopamine nanoparticles and their interactions with Escherichia coli cells

• Eloïse Equy,
• Jordana Hirtzel,
• Sophie Hellé,
• Béatrice Heurtault,
• Eric Mathieu,
• Morgane Rabineau,
• Vincent Ball and
• Lydie Ploux

Beilstein J. Nanotechnol. 2023, 14, 1208–1224, doi:10.3762/bjnano.14.100

• , the high ionic strength of 150 mM NaCl decreased long-range effect and intensity of electrostatic interactions compared to the other solvents, thus favoring other types of interactions (such as attractive van der Waals interactions) and, therefore, aggregation. Second, the increase in salt

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

• credited to a significant contribution of van der Waals interactions in the studied structure (The P–P distance in the vacancy was 3.22 Å, which is lower than the doubled van der Waals radius of phosphorus [35]). Slight shifts of frequencies are not uncommon for DFT calculations in such cases even when

Antibody-conjugated nanoparticles for target-specific drug delivery of chemotherapeutics

• Mamta Kumari,
• Amitabha Acharya and
• Praveen Thaggikuppe Krishnamurthy

Beilstein J. Nanotechnol. 2023, 14, 912–926, doi:10.3762/bjnano.14.75

• , which includes physical adsorption and electrostatic binding (Figure 3) [38]. Physical adsorption consists of either non-covalent weak hydrophobic or electrostatic hydrogen bonding, or attractive van der Waals interaction between antibodies and NPs [39]. Ionic binding, in contrast, involves an

Biomimetics on the micro- and nanoscale – The 25th anniversary of the lotus effect

• Matthias Mail,
• Kerstin Koch,
• Thomas Speck,
• William M. Megill and
• Stanislav N. Gorb

Beilstein J. Nanotechnol. 2023, 14, 850–856, doi:10.3762/bjnano.14.69

• nanostructures on the legs of cribellate spiders”. Here the challenge is to handle nanofibres which naturally stick to surfaces due to the van der Waals energy of surface interaction. Spiders which regularly process nanofibres into silk have evolved a structure on the surface of their hind legs to which the

The microstrain-accompanied structural phase transition from h-MoO₃ to α-MoO₃ investigated by in situ X-ray diffraction

• Zeqian Zhang,
• Honglong Shi,
• Boxiang Zhuang,
• Minting Luo and
• Zhenfei Hu

Beilstein J. Nanotechnol. 2023, 14, 692–700, doi:10.3762/bjnano.14.55

• octahedron layers in the ⟨100⟩α direction. The octahedron layers are bonded by van der Waals interactions in the ⟨010⟩α direction, crystalizing into the α-MoO3 structure. Keywords: microstrain; molybdenum oxide; phase transition; thermal expansion; Introduction Molybdenum exhibits oxidation states ranging

• tunnel ruptures the Mo–O2 bonds, forming individual MoO6 octahedron zigzag chains that share corners to generate octahedron layers. The octahedron layers are bonded by van der Waals interaction, crystalizing into the α-MoO3 structure. Results and Discussion Features of the phase transition from h-MoO3 to

• definition of the octahedra tunnel diameter by Lunk [24], the shortest O…O distance between diagonally located O atoms is 5.7053 Å. After subtracting the twofold van der Waals radius of O (1.52 Å), the diameter of the octahedra tunnel at 375 °C is 2.6653 Å, which is consistent with values given by Lunk (2.5

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

• redox reaction during the electron deactivation process. For effective quenching, a complex driven by either hydrophobic, van der Waals, or π–π-stacking interactions is generated between the electron donor and the electron acceptor with a separation on a sub-nanometre length scale. The complexation of

Suspension feeding in Copepoda (Crustacea) – a numerical model of setae acting in concert

• Alexander E. Filippov,
• Wencke Krings and
• Stanislav N. Gorb

Beilstein J. Nanotechnol. 2023, 14, 603–615, doi:10.3762/bjnano.14.50

• microscope [19][20][21][22][23][24][25][26][27][28]. In this context, setae morphology and mesh size of the filtering structure and the surface chemistry and forces (e.g., van der Waals forces) of feeding structures and particles are of high importance, especially when the particles are of smaller diameter

• elastic ends of the short setae near the mouth opening. In particular, the adhesion by van der Waals attraction becomes possible at such scales. This part of the interaction must also be included in the model, namely in a form of potential interaction between the setae (or their tips) and the food

• – exp(−a(r – rvdW)))2, where rvdW is the position of the minimum of the van der Waals potential. The combined influence of all forces mentioned above leads to a typical dynamic scenario, which has been recorded in the movie in Supporting Information File 1. It reproduces quite realistically the behavior

Liquid phase exfoliation of talc: effect of the medium on flake size and shape

• Samuel M. Sousa,
• Helane L. O. Morais,
• Joyce C. C. Santos,
• Ana Paula M. Barboza,
• Bernardo R. A. Neves,
• Elisângela S. Pinto and
• Mariana C. Prado

Beilstein J. Nanotechnol. 2023, 14, 68–78, doi:10.3762/bjnano.14.8

• flexural rigidity is about three times that of graphene but it can be bent to small curvatures without fracturing. These properties make nanoscale talc a promising candidate for the application [14][15][18] as reinforcement for polymers and other composites, including biocompatible materials, and van der

• Waals heterostructures. Being able to scale the production is a crucial step to realizing applications at an industrial level. We present the results of liquid-phase exfoliation of talc using different liquid media, namely sodium cholate aqueous solution (6 mg/mL and 1 mg/mL), Triton X-100 aqueous

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

• SWCNTs led to the upscaling of nanotube synthesis from laboratory reactors to cutting-edge manufacturing all over the world. Usually, raw SWCNTs consist of highly bundled structures due to strong van der Waals interactions between nanotubes, which alter and deteriorate their outstanding intrinsic

• adjacent riboflavin molecules (Figure 5b). As the riboflavin–dextran complex was relaxed, the binding energy between the riboflavin assembly and the dextran molecule was calculated. It was found that in the case of dextran in the top position (Figure 5a), weak van der Waals interactions do not depend

• intermolecular interactions negligible. The geometry of the structures was optimized until residual forces became less than 0.04 eV/Å. Grimme interatomic interaction was taken into account to describe the van der Waals-type of bonding [36]. The real-space mesh cutoff was set to 175 Ry, while calculations were

Facile preparation of Au- and BODIPY-grafted lipid nanoparticles for synergized photothermal therapy

• Yuran Wang,
• Xudong Li,
• Haijun Chen and
• Yu Gao

Beilstein J. Nanotechnol. 2022, 13, 1432–1444, doi:10.3762/bjnano.13.118

• delivery systems through van der Waals forces, hydrogen bonds, π–π stacking, or electrostatic or hydrophobic interactions [24]. Several BODIPYs have been reported to be loaded into liposomes for cancer therapy [25]. Therefore, we speculated that BODIPY can be associated with our previously reported

Straight roads into nowhere – obvious and not-so-obvious biological models for ferrophobic surfaces

• Wilfried Konrad,
• Christoph Neinhuis and
• Anita Roth-Nebelsick

Beilstein J. Nanotechnol. 2022, 13, 1345–1360, doi:10.3762/bjnano.13.111

• basic principles [40]: (i) transpiration, occurring in the leaves, providing the driving force for the water flow to overcome gravity and (ii) the cohesion of water, provided by van der Waals forces between the water molecules. The conduits consist of the cell walls of the dead xylem cells. The water

• molecules flowing inside them are connected to each other and to the conduit walls by cohesion generated by van der Waals forces. The conduits are interconnected by pores, termed “pits”, which allow water to enter and leave the conduits on the way upwards (see Figure 4). In this way, a three-dimensional

• weak van der Waals forces, whose range is at most 100 nm [41]. It is, therefore, prone to become unstable upon perturbations, particularly upon the entry of small air bubbles (by, for instance, damage such as broken twigs). If large enough, these perturbations initiate a process termed “air seeding

Recent trends in Bi-based nanomaterials: challenges, fabrication, enhancement techniques, and environmental applications

• Vishal Dutta,
• Ankush Chauhan,
• Ritesh Verma,
• C. Gopalkrishnan and
• Van-Huy Nguyen

Beilstein J. Nanotechnol. 2022, 13, 1316–1336, doi:10.3762/bjnano.13.109

• are just van der Waals forces, which are weak [46]. Metal oxides such as TiO2 only have the O 2p orbital in their VB. In contrast , Bi-based oxide materials have an electronic structure in which O 2p and Bi 6s orbitals are paired in the VB. The bandgap of the semiconductor may be reduced to 3.0 eV

Laser-processed antiadhesive bionic combs for handling nanofibers inspired by nanostructures on the legs of cribellate spiders

• Sebastian Lifka,
• Kristóf Harsányi,
• Erich Baumgartner,
• Lukas Pichler,
• Dariya Baiko,
• Karsten Wasmuth,
• Johannes Heitz,
• Marco Meyer,
• Anna-Christin Joel,
• Jörn Bonse and
• Werner Baumgartner

Beilstein J. Nanotechnol. 2022, 13, 1268–1283, doi:10.3762/bjnano.13.105

• product in the form of a random network of fibers, referred to as nonwoven fabric, the stickiness of the freshly produced and thus fragile nanofiber nonwoven remains a problem. This is mainly because nanofibers strongly adhere to any surface because of van der Waals forces. In nature, there are animals

• because nanofibers strongly adhere to any surface due to van der Waals forces [9]. For a cylindrical fiber with radius R interacting with the plane surface of a semi-infinite body, the energy per unit length due to van der Waals interaction is given as [9]: with the Hamaker constant AH, which is according

• to [9]: Here, the mass densities (ρ1 and ρ2) of the interacting bodies and the London coefficient c, which describes the particle–particle interaction, are multiplied. The van der Waals energy UvdW of the fiber obtained due to the interaction is the integral of the above interaction function µ over

Studies of probe tip materials by atomic force microscopy: a review

• Ke Xu and
• Yuzhe Liu

Beilstein J. Nanotechnol. 2022, 13, 1256–1267, doi:10.3762/bjnano.13.104

• shown to be removed one by one from the sample surface by tip indentation of the scanning tunneling microscope (STM). The probing of the interaction forces by AFM and thus the analysis of van der Waals (vdW) forces can provide valuable information on the evolution of the tip size. Carbon nanotube probes

• ][24]. Jiménez-Sánchez et al. [25] studied the extraction of Ir clusters from graphene (by indentation) on the surface of Rh(111) to fabricate AFM sharp nano-tips, i.e., with weak van der Waals interactions. Experiments were performed under ultrahigh pressure and low temperature (5 K) conditions using

• individual SWNT tip can be imaged stably with high-resolution images. Therefore, this tip type can have deeper applications in the nano field. However, due to large van der Waals forces, multiple carbon nanotubes tend to attach to AFM probes. Based on the above approach, a simple method was proposed to

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

• TiCl4 on the hydroxylated surface, EHCl is the total energy of a free HCl molecule released as by-product, EEG is the total energy of the EG molecule and is the total energy of TiCl3-terminated hydroxylated surface. In computing the energies in Equation 1 and Equation 2, we also employ van der Waals

Design of surface nanostructures for chirality sensing based on quartz crystal microbalance

• Yinglin Ma,
• Xiangyun Xiao and
• Qingmin Ji

Beilstein J. Nanotechnol. 2022, 13, 1201–1219, doi:10.3762/bjnano.13.100

• based on noncovalent interactions, including hydrogen bonding, metal coordination, van der Waals forces, π–π interaction, and electrostatic interaction. Moreover, the structural “fitting” effect may also have distinct adsorption behaviors for enantiomers. Therefore, the design of effective chiral

• structures formed by noncovalent intermolecular/intramolecular interactions of hydrogen bonds, electrostatic, van der Waals, and hydrophobic interactions [52][53][54]. As the construction concept is inspired by natural systems for molecular recognition, supermolecular-based nanostructures have attracted