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Search for "structure" in Full Text gives 2054 result(s) in Beilstein Journal of Nanotechnology. Showing first 200.

Ni, Co, Zn, and Cu metal-organic framework-based nanomaterials for electrochemical reduction of CO2: A review

  • Ha Huu Do and
  • Hai Bang Truong

Beilstein J. Nanotechnol. 2023, 14, 904–911, doi:10.3762/bjnano.14.74

Graphical Abstract
  • the inherent characteristics of metal sites and organic linkers within the MOF structure. Notably, MOF nanomaterials based on Zn, Co, and Ni have demonstrated potential for CO2 reduction to CO, whereas Cu-related MOFs are favorable for the conversion of CO2 to formate, formic acid, alcohol, and
  • sacrificial agents to create metal or metal compounds embedded in carbon matrices was considered a potential direction in CO2RR application. Systematic studies should be conducted to control morphological structure and composition by changing reaction conditions (time, temperature, and pressure) when
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Published 31 Aug 2023

Green SPIONs as a novel highly selective treatment for leishmaniasis: an in vitro study against Leishmania amazonensis intracellular amastigotes

  • Brunno R. F. Verçoza,
  • Robson R. Bernardo,
  • Luiz Augusto S. de Oliveira and
  • Juliany C. F. Rodrigues

Beilstein J. Nanotechnol. 2023, 14, 893–903, doi:10.3762/bjnano.14.73

Graphical Abstract
  • many lipid bodies, vacuoles, and a multivesicular structure, which are features typically found in treated parasites. F, flagellum; FP, flagellar pocket; LB, lipid body; M, mitochondrion; N, nucleus; and PV, parasitophorous vacuole. Analysis of the antiproliferative effect in L. amazonensis
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Published 30 Aug 2023

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

Graphical Abstract
  • monolayers can be prepared by simply placing the sample solution on a freshly cleaved HOPG surface. The self-assembly at the solid/liquid interface is characterized by the following properties: (i) The correlation between the molecular structure and resultant 2D arrangements can be revealed by STM with high
  • the effects of alkyl chains on 2D structure formation at the HOPG/solvent interface and we report some examples of the past decades. We present the effect of the alkyl chain on 2D structure formation either alone or combined with other non-covalent interactions. We then discuss the essential role of
  • [66]. These differences in the dispersion interaction may be one of the causes of 2D structural changes between Au(111) and HOPG surfaces [67]. In the following sections, the effect of alkyl chains on 2D structure formations are summarized only for the HOPG surface. 2 Missing alkyl chains Although the
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Published 23 Aug 2023

N-Heterocyclic carbene-based gold etchants

  • Robert B. Chevalier,
  • Justin Pantano,
  • Matthew K. Kiesewetter and
  • Jason R. Dwyer

Beilstein J. Nanotechnol. 2023, 14, 865–871, doi:10.3762/bjnano.14.71

Graphical Abstract
  • toluene, THF, and DCM at three different time points, near the solubility limit of 1 in each solvent, and at a lower concentration of 1 for the most aggressive formulation. In the solution of 1 in toluene (Figure 3a), for example, there is no visible change to the gold film structure compared to the
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Published 21 Aug 2023

Industrial perspectives for personalized microneedles

  • Remmi Danae Baker-Sediako,
  • Benjamin Richter,
  • Matthias Blaicher,
  • Michael Thiel and
  • Martin Hermatschweiler

Beilstein J. Nanotechnol. 2023, 14, 857–864, doi:10.3762/bjnano.14.70

Graphical Abstract
  • the structure for either fine or coarse slicing, such as Nanoscribe’s “Smart Slicing” and “Shell & Scaffold” [55]. “Smart Slicing” can be applied to optimize print times for microneedle arrays by defining bulks areas, such as the base, with coarse slicing, and assigning finer slicing to the
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Published 15 Aug 2023

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

Graphical Abstract
  • and insect attachment on leaf surfaces of Schismatoglottis calyptrata (Araceae)” a study of the development of cuticular ridges on the adaxial leaf surfaces during leaf ontogeny of the tropical Araceae S. calyptrata. The structure of these microscopic ridges helps plants to defend themselves against
  • pest insects by reducing the frictional forces experienced when they walk on the leaves. This structure might also provide mechanical stability to the growing plant organs and has an impact on the wettability of the leaves. Using polymer replicas of adaxial leaf surfaces at various scales, the surface
  • structure was quantitatively described with confocal laser scanning microscopy and a surface analysis software. The data show a polar development of cuticular ridges and a basipetal ridge progression during leaf ontogeny. Traction experiments with Colorado potato beetles as model species showed low walking
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Published 03 Aug 2023

Ultralow-energy amorphization of contaminated silicon samples investigated by molecular dynamics

  • Grégoire R. N. Defoort-Levkov,
  • Alan Bahm and
  • Patrick Philipp

Beilstein J. Nanotechnol. 2023, 14, 834–849, doi:10.3762/bjnano.14.68

Graphical Abstract
  • ]. TEM samples require a small thickness [13] to be electron transparent and are usually prepared through ion milling processes [14][15], which rely heavily on the precise ablation of materials to preserve the crystalline structure of the analyzed sample. These samples, usually shaped as lamellas, are
  • the sample [19] because of in-depth amorphization. Low-energy ion beams (i.e., impact energies below 1 keV) could offer increased precision during milling [20] as well as substantially reduced damage near the surface of the samples. This de facto preserves the structure of the sample as closely as
  • surface. The velocity vector of the Ar atoms is always parallel to the [010] direction, and it will vary with respect to the [100] direction. For an optimal visualization of the sample structure, most of the images are taken facing the (110) orientation since the lattice is more easily understood using
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Published 01 Aug 2023

A wearable nanoscale heart sound sensor based on P(VDF-TrFE)/ZnO/GR and its application in cardiac disease detection

  • Yi Luo,
  • Jian Liu,
  • Jiachang Zhang,
  • Yu Xiao,
  • Ying Wu and
  • Zhidong Zhao

Beilstein J. Nanotechnol. 2023, 14, 819–833, doi:10.3762/bjnano.14.67

Graphical Abstract
  • . Composition and β-phase content of the piezoelectric composite films were analyzed using X-ray diffraction. The morphology of the composite film fibers was observed through scanning electron microscopy. Finally, the P(VDF-TrFE)/ZnO/graphene composite film was encapsulated in a sandwich-structure heart sound
  • electrospinning were controlled at 25 °C and 40% RH, respectively. Fabrication of wearable flexible nanoscale heart sound sensors Figure 2 illustrates the process of creating a wearable, flexible nanoscale heart sound sensor with a sandwich structure. First, a rectangular composite nanofilm measuring 4.5 cm in
  • -TrFE). Graphene (GR) exhibits outstanding electrical conductivity and strong adsorption capabilities. When combined with ZnO, it forms a more homogeneous and compact structure, thereby enhancing the alignment and arrangement of ZnO crystals. Furthermore, the layered structure of GR enables it to enwrap
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Published 31 Jul 2023

Nanostructured lipid carriers containing benznidazole: physicochemical, biopharmaceutical and cellular in vitro studies

  • Giuliana Muraca,
  • María Esperanza Ruiz,
  • Rocío C. Gambaro,
  • Sebastián Scioli-Montoto,
  • María Laura Sbaraglini,
  • Gisel Padula,
  • José Sebastián Cisneros,
  • Cecilia Yamil Chain,
  • Vera A. Álvarez,
  • Cristián Huck-Iriart,
  • Guillermo R. Castro,
  • María Belén Piñero,
  • Matias Ildebrando Marchetto,
  • Catalina Alba Soto,
  • Germán A. Islan and
  • Alan Talevi

Beilstein J. Nanotechnol. 2023, 14, 804–818, doi:10.3762/bjnano.14.66

Graphical Abstract
  • carriers showed contributions from both the isolated myristyl myristate and additional Bragg peaks at 19.1° and 23.3° corresponding to the copolymer. This indicates that there was phase segregation, most likely a core–shell structure with the lipidic phase inside and the hydrophilic part of the copolymer
  • and NLC-BNZ, respectively, using the Scherrer approximation. However, a broadening of the lower part of the main peak in the NLC-BNZ samples suggests defects in the structure, probably due to the inclusion of BNZ in the formulation. At smaller angles, the copolymer on the surface exhibited a lamellar
  • -like structure [30]. The Lorentz/Kratky plot (q²I vs q) is shown in Figure 7, where the peaks of NLC and NLC-BNZ remained at the same position, independently of the presence of the BNZ load. The linear correlation function was obtained by using the following transformation (Equation 1) [31][32]: where
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Published 28 Jul 2023

Silver-based SERS substrates fabricated using a 3D printed microfluidic device

  • Phommachith Sonexai,
  • Minh Van Nguyen,
  • Bui The Huy and
  • Yong-Ill Lee

Beilstein J. Nanotechnol. 2023, 14, 793–803, doi:10.3762/bjnano.14.65

Graphical Abstract
  • M was added to the PS40min@Ag substrate. Figure 5c displays the SERS spectra collected from each position, while Figure 5d shows the SERS peak intensity at 621 cm−1 for the different positions. The relative standard deviation (RSD) was calculated to be 8%, indicating that the PS@Ag structure yielded
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Published 21 Jul 2023

Silver nanoparticles loaded on lactose/alginate: in situ synthesis, catalytic degradation, and pH-dependent antibacterial activity

  • Nguyen Thi Thanh Tu,
  • T. Lan-Anh Vo,
  • T. Thu-Trang Ho,
  • Kim-Phuong T. Dang,
  • Van-Dung Le,
  • Phan Nhat Minh,
  • Chi-Hien Dang,
  • Vinh-Thien Tran,
  • Van-Su Dang,
  • Tran Thi Kim Chi,
  • Hieu Vu-Quang,
  • Radek Fajgar,
  • Thi-Lan-Huong Nguyen,
  • Van-Dat Doan and
  • Thanh-Danh Nguyen

Beilstein J. Nanotechnol. 2023, 14, 781–792, doi:10.3762/bjnano.14.64

Graphical Abstract
  • ionotropic gelation utilizing the biodegradable saccharides lactose (Lac) and alginate (Alg). The lactose reduced silver ions to form AgNPs. The crystallite structure of the nanocomposite AgNPs@Lac/Alg, with a mean size of 4–6 nm, was confirmed by analytical techniques. The nanocomposite exhibited high
  • determine the crystalline structure of the nanocomposites, powder XRD patterns are evaluated and displayed in Figure 4B. Both nanocomposites exhibit feature peaks of AgNPs crystals at 2θ angles of about 38°, 44°, 64°, and 77°, indicating, respectively, the (111), (200), (220), and (311) planes of face
  • the medium. The antibacterial effectiveness of the nanocomposite varied among the bacterial strains and pH values, which may be related to the antibacterial mechanism of AgNPs and the cell wall and membrane structure of each bacterial strain [50]. These findings suggest that the antibacterial activity
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Published 04 Jul 2023

Carboxylic acids and light interact to affect nanoceria stability and dissolution in acidic aqueous environments

  • Matthew L. Hancock,
  • Eric A. Grulke and
  • Robert A. Yokel

Beilstein J. Nanotechnol. 2023, 14, 762–780, doi:10.3762/bjnano.14.63

Graphical Abstract
  • within the rhizosphere [12][13]. Colloid stability of nanoceria is affected by temperature, pH, surface structure, surface-adsorbed organic and inorganic ligands, and metal/nonmetal ions and their concentrations in the solution surrounding the particles [14]. Nanoceria interacts with soil and plant roots
  • was to test whether carboxylic acids stabilize or accelerate nanoceria dissolution in acidic aqueous environments and determine the mechanism of dissolution depending on the molecular structure of each ligand relating to agglomeration or stabilization. In addition, the influence of ambient laboratory
  • provides insight into the molecular structure of the ligand needed to stabilize the nanoceria surface and to prevent agglomeration. All three acids contain a carboxylic acid functional group geminal to a hydroxy group. NMR results confirmed that this type of structure may be influential in bonding with
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Published 27 Jun 2023

In situ magnesiothermic reduction synthesis of a Ge@C composite for high-performance lithium-ion batterie anodes

  • Ha Tran Huu,
  • Ngoc Phi Nguyen,
  • Vuong Hoang Ngo,
  • Huy Hoang Luc,
  • Minh Kha Le,
  • Minh Thu Nguyen,
  • My Loan Phung Le,
  • Hye Rim Kim,
  • In Young Kim,
  • Sung Jin Kim,
  • Van Man Tran and
  • Vien Vo

Beilstein J. Nanotechnol. 2023, 14, 751–761, doi:10.3762/bjnano.14.62

Graphical Abstract
  • performance of Ge-based anodes, a carbon matrix is the most popular choice to disperse nanoparticles, avoiding their aggregation and reducing the internal stress induced by volume variation, because of its flexible structure and high conductivity [30][31][32]. In our recent study, the combination of Ge
  • (104) and (100) planes of the hexagonal structure in graphite [34][35]. However, the intensity of the diffraction peaks in the XRD pattern of BC-800 is mostly weak, which indicates the poor graphitic structure with small crystallite sizes of biomass carbon [36]. In the Ge@C composite sample, signals
  • related to the Ge phase are observable, while those of the carbon phase do not appear. There are no significant differences between the XRD patterns of pure Ge and the composites, which implies that the presence of carbon does not alter the structure of Ge. Chemical bonds and the carbon phases in the
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Published 26 Jun 2023

Control of morphology and crystallinity of CNTs in flame synthesis with one-dimensional reaction zone

  • Muhammad Hilmi Ibrahim,
  • Norikhwan Hamzah,
  • Mohd Zamri Mohd Yusop,
  • Ni Luh Wulan Septiani and
  • Mohd Fairus Mohd Yasin

Beilstein J. Nanotechnol. 2023, 14, 741–750, doi:10.3762/bjnano.14.61

Graphical Abstract
  • ; synthesis control; Introduction Carbon nanotubes have been a research topic for a few decades since their discovery by Iijima in 1991 [1]. The CNT structure enables remarkable mechanical, electrical, and thermal properties. Studies of CNT syntheses using different methods yielding nanotubes with varying
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Published 21 Jun 2023

Nanoarchitectonics for advanced applications in energy, environment and biology: Method for everything in materials science

  • Katsuhiko Ariga

Beilstein J. Nanotechnol. 2023, 14, 738–740, doi:10.3762/bjnano.14.60

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  • the creation of functional materials that improved human life. In the course of their development, we have learned that the function of a material depends not only on the material itself but also on the precision of its internal structure. This is where nanotechnology has brought about a revolution
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Published 19 Jun 2023

Cross-sectional Kelvin probe force microscopy on III–V epitaxial multilayer stacks: challenges and perspectives

  • Mattia da Lisca,
  • José Alvarez,
  • James P. Connolly,
  • Nicolas Vaissiere,
  • Karim Mekhazni,
  • Jean Decobert and
  • Jean-Paul Kleider

Beilstein J. Nanotechnol. 2023, 14, 725–737, doi:10.3762/bjnano.14.59

Graphical Abstract
  • potential at the surface of the investigated structure and that of the KPFM probe [4]. KPFM has been extensively used in the PV field [5][6][7]; more specifically, by the analysis of interfaces in a solar device [8][9], it can reveal the presence of unintentional potential barriers or pn junctions, which
  • a study about the capability of cross-sectional KPFM for the study of a III–V multilayer stack under ambient conditions. In particular, we have investigated an InP/GaInAs(P) multilayer structure with layers of different widths and doping concentrations. The first objective of this analysis is the
  • interpretation of the KPFM data, specifically to investigate the effect of space charge regions, surface defects, and illumination on VCPD [13]. Experimental Sample preparation The structure of the studied sample is summarized in Table 1. This multilayer stack structure was epitaxially grown using a MOVPE
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Published 14 Jun 2023

Nanomaterials for photocatalysis and applications in environmental remediation and renewable energy

  • Viet Van Pham and
  • Wee-Jun Ong

Beilstein J. Nanotechnol. 2023, 14, 722–724, doi:10.3762/bjnano.14.58

Graphical Abstract
  • with various morphologies demonstrated many preeminent features in the above applications. In detail, the MoS2 with a honeycomb-like structure was first synthesized by an electrochemical route and applied in dye-sensitized solar cells [19], which expressed a higher applicability than that of other
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Published 13 Jun 2023

A graphene quantum dots–glassy carbon electrode-based electrochemical sensor for monitoring malathion

  • Sanju Tanwar,
  • Aditi Sharma and
  • Dhirendra Mathur

Beilstein J. Nanotechnol. 2023, 14, 701–710, doi:10.3762/bjnano.14.56

Graphical Abstract
  • GQDs in Figure 3c shows their crystalline structure. The lattice spacing obtained is 0.34 nm, which can be related to the (002) crystal planes of GQDs. Figure 3d shows an AFM image of the synthesized GQDs. The x axis and the y axis in the inset of the AFM image show the horizontal distance and vertical
  • . 1385 cm−1) and G bands (ca. 1585 cm−1) with an excitation wavelength of 532 nm as shown in Figure 5b, resembling those of a standard graphitic structure [38]. As a result of defects in the sp2-hybridized GQDs structure, the D band occurs due to transverse optical (TO) phonons about the k point of the
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Published 09 Jun 2023

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

Graphical Abstract
  • 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
  • der Waals coupling between layers [20]. β-MoO3 is a metastable phase in which the MoO6 octahedra share corners in three dimensions to construct a monoclinic structure [16]. h-MoO3 is a metastable hexagonal phase. It has the unique structural characteristic that the MoO6 octahedra chains share corners
  • some question regarding the h-MoO3 phase: (1) The location of the intercalated molecules inside the h-MoO3 structure is unknown. (2) The reason of the mismatch in h-MoO3 thin films and the failure of microdevices is not understood. (3) The structural phase transition at the atomic scale from h-MoO3 to
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Published 07 Jun 2023

Humidity-dependent electrical performance of CuO nanowire networks studied by electrochemical impedance spectroscopy

  • Jelena Kosmaca,
  • Juris Katkevics,
  • Jana Andzane,
  • Raitis Sondors,
  • Liga Jasulaneca,
  • Raimonds Meija,
  • Kiryl Niherysh,
  • Yelyzaveta Rublova and
  • Donats Erts

Beilstein J. Nanotechnol. 2023, 14, 683–691, doi:10.3762/bjnano.14.54

Graphical Abstract
  • ]. Copper oxide (CuO) nanowires are excellent candidates for applications in such devices owing to the inexpensive, simple and scalable bottom-up synthesis, and robust physical properties [7][8][9]. A high specific surface area of nanowires and a p-type semiconductor structure are suggested for highly
  • frequencies in comparison with the Bode plots taken for RH 50% (Figure 2c,d), indicating an increase of thickness of the water layer. Finally, the porous structure of the CuO nanowire bundles promotes capillary condensation of vapour, which can reach the substrate surface and enhance the conductivity through
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Published 05 Jun 2023

Investigations on the optical forces from three mainstream optical resonances in all-dielectric nanostructure arrays

  • Guangdong Wang and
  • Zhanghua Han

Beilstein J. Nanotechnol. 2023, 14, 674–682, doi:10.3762/bjnano.14.53

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  • radiation field significantly decreases or even vanishes in the scattering spectrum at a specific wavelength. In dielectric materials, the anapole mode is mainly confined to the interior of the structure and does not strongly extend into the surrounding medium [10]. The BIC is a wave excitation which
  • . Furthermore, our calculations show that even for nanoscale spheres, the quasi-BIC resonance can still provide a large optical force that allows for an effective trapping of these spheres. Results and Discussion Figure 1a illustrates the schematic of the metasurface structure, where the small green objects on
  • , and the quasi-BIC resonances. For all cases, the metasurface structure is assumed to be immerged in water (n = 1.31) to model a realistic suspending condition for the PS nanospheres. The optical forces on the PS at the excitation values of those three resonances are all calculated based on the MST
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Published 02 Jun 2023

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

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  • nanocomposites. Because of their large surface area, ordered structure, tunable physico-chemical properties, and good absorbability, MOFs exhibit high potential among the various materials used for electrochemical sensor electrodes [63]. Strong interactions between the functional groups of MOFs and the target
  • crystallisation of the first MOF in which metal ions are connected by carboxylate linkers (ligands) [67], as shown in Figure 11. The metal ions act as nodes, connecting the ligands’ arms to create a repetitive, cage-like structure. The internal surface area of MOFs is incredibly vast because of their hollow
  • structure. However, the chemical stability of the older MOFs was not very good, especially those that contained pure tetrahedral divalent metal units. However, an incredibly stable and highly functional MOF was published in 1999 by Yaghi and co-workers [79], and several other MOFs have been synthesized and
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Published 01 Jun 2023

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

Graphical Abstract
  • differences in crystal structure are reflected in direct or indirect electron transitions. The bandgaps of anatase and rutile differ only by 0.2 eV, but can influence significantly the creation of electron–hole pairs, resulting in an increase of the photocatalytic activity. Anatase has a higher decomposition
  • efficiency than rutile [14][31], while the highest photocatalytic activity has been found in mixed anatase/rutile TiO2 [13][32]. One possible explanation is that the difference in the crystal structure and chemical bonding results in different ionization potentials and electron affinities. Exploiting these
  • been done. Calcined TiO2 powders contain titanium and oxygen and small traces of impurities (ca. 1%). The compositions of all calcined powder samples are presented in Table 1. Theoretically, the ratio between O and Ti should be 2:1. However, because of impurities and crystal structure imperfections
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Published 22 May 2023

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

Graphical Abstract
  • 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
  • appropriate magnification, every large step of the curve has a fine structure with plenty of small steps. Due to the small accumulation window (coinciding with the elementary time interval of the actual calculation), every such step can be resolved down to the independent consumption of sole particles. This
  • fine structure is illustrated for one of the typical avalanches in Figure 2. Most particles are eaten when the short setae are hard and contain soft tips with high adhesion at the tips. Such properties of short setae were previously determined by using CLSM with real specimens [55][56][57] and are here
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Published 17 May 2023

Transferability of interatomic potentials for silicene

  • Marcin Maździarz

Beilstein J. Nanotechnol. 2023, 14, 574–585, doi:10.3762/bjnano.14.48

Graphical Abstract
  • atomic coordinates [15]. The average cohesive energy Ec (eV/atom) was computed as the difference in the total energy of a given relaxed earlier structure and that of its individual atoms placed in a cubic box of sufficient size. The theoretical ground state, T = 0 K, and the elastic constants, Cij, of
  • the SO(3) smooth power spectrum potential (SO(3)) fitted to the ground-state of the crystalline silicon structure, strained structures, slabs, vacancy, and liquid configurations from DFT simulations ACE [45]: the machine-learning-based (ML-IAP) variant of the atomic cluster expansion potential (ACE
  • calculations show that all silicene phases have hexagonal symmetry. The symmetry characteristics of a structure determine the symmetry of its physical properties (cf. Neumann’s Principle and Curie laws) [30][46]. For 2D linear hyperelastic materials, there are four classes of symmetry [25], and hexagonal
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Published 08 May 2023
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