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

• compared to the full-size films. This is because at the edges of the structure, the film thickness may differ from that at the center. Smooth edges are also necessary for good contact with subsequent layers. For this reason, special attention is paid to the development of technology for creating structures

• Figure 3. Samples A1–A4 One can see from Table 1 and Figure 3 that the width of the superconducting transition in all the measured samples A1–A4 of square geometry decreases with the size of the structure. The smallest sample A4 (Figure 3d) exhibited the narrowest transition. This bridge has been

• regions the critical temperature is different. Furthermore, such a protracted transition can be explained by the effect of phase separation in a film of large size, that is, it becomes superconducting in parts. The film sample C1, unlike samples A1–A4 and B1, shows thermal hysteresis, which is expressed

Hymenoptera and biomimetic surfaces: insights and innovations

• Vinicius Marques Lopez,
• Carlo Polidori and
• Rhainer Guillermo Ferreira

Beilstein J. Nanotechnol. 2024, 15, 1333–1352, doi:10.3762/bjnano.15.107

• %, with experimental measurements showing an increase of up to 433%, without altering the tool’s size [66]. Mandibles can offer structural adaptations to deliver powerful and high-speed strikes, as in trap-jaw ants (e.g., Odontomachus monticola) [67] (Figure 1B). In these species, hollow mandibles

• sliding along each other [154] (Figure 7A,B). The size of this structure can vary significantly, ranging from micrometers to the longest ovipositors documented in Arthropoda with lengths of over 100 mm [155][156], facilitating oviposition in diverse substrates such as wood, soil, or within other organisms

Nanoarchitectonics with cetrimonium bromide on metal nanoparticles for linker-free detection of toxic metal ions and catalytic degradation of 4-nitrophenol

• Akash Kumar and
• Raja Gopal Rayavarapu

Beilstein J. Nanotechnol. 2024, 15, 1312–1332, doi:10.3762/bjnano.15.106

• metals and efficient degradation of 4-NP. For enabling linker-free/ligand-free detection of heavy metal ions and catalytic degradation of 4-NP, CTAB was engineered as a versatile capping agent on gold and silver nanoparticles. Various factors, including nanoparticle characteristics such as shape, size

• agents on the metal surface and further dominates functionalization. Various capping agents such as citrate, PVP, and surfactants have been the choice for metal nanoparticles. Controlled size, shape, and surface properties have been achieved using strong capping and reducing agents. Capping agents

• maintain size, shape, and stability of the nanoparticles, and suitable capping agents can modulate the nanoarchitectonics of the nanoparticles from atomic to molecular levels [2]. The surface capping can also influence the surface properties of the nanoparticles, making them compatible with specific

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

• complete characterization of the GO sample is available in [36]. Atomic force microscopy (AFM), Raman spectroscopy, and X-ray photoelectron spectroscopy (XPS) were used to assess size, morphology, number of layers, and surface chemistry of GO. The GO sample used in this study consists of single layers with

• less than 1.5 nm thickness and a flake size distribution from 18 to 308 nm. The calculated ratio between the intensity of the D (ID) and G (IG) bands of Raman is ID/IG = 0.85, indicating that the material has a high number of defects, an indirect indication of oxidation. The surface chemical

• on the well’s bottom most of the time. At 5 mg·L−1, GO aggregates and precipitates in EPA medium, which increases the exposure to C. elegans. The amount of material ingested by the nematode is limited by the size of its mouth, which is where most of the uptake occurs. C. elegans exhibits a size

Mn-doped ZnO nanopowders prepared by sol–gel and microwave-assisted sol–gel methods and their photocatalytic properties

• Cristina Maria Vlăduț,
• Crina Anastasescu,
• Silviu Preda,
• Oana Catalina Mocioiu,
• Simona Petrescu,
• Jeanina Pandele-Cusu,
• Dana Culita,
• Veronica Bratan,
• Ioan Balint and
• Maria Zaharescu

Beilstein J. Nanotechnol. 2024, 15, 1283–1296, doi:10.3762/bjnano.15.104

• (SG) has gained increasing prominence in materials science because of its versatility and its capacity to produce homogeneous products with high purity. Additionally, it facilitates the incorporation of dopants in significant quantities, which enables precise control over the shape and size

• nucleation in a supersaturated solution) can be experimentally identified [18] and correlated with specific parameters of the systems exposed to microwaves [18][19][20]. For instance, the use of microwaves in nanoparticle production may increase the reaction rate, also contributing to a narrow particle size

• samples were thermally treated at 350 °C and 500 °C for 1 h each. Scanning electron microscopy The morphology and chemical composition (inset) of the thermally treated samples is illustrated in Figure 4. Homogeneously distributed, quasi-spherical nanoparticles (mean size diameter of 70 nm) are observed in

New design of operational MEMS bridges for measurements of properties of FEBID-based nanostructures

• Bartosz Pruchnik,
• Krzysztof Kwoka,
• Ewelina Gacka,
• Dominik Badura,
• Piotr Kunicki,
• Andrzej Sierakowski,
• Paweł Janus,
• Tomasz Piasecki and
• Teodor Gotszalk

Beilstein J. Nanotechnol. 2024, 15, 1273–1282, doi:10.3762/bjnano.15.103

• cause leakage, that is, parasitic current flow through the insulating layer. Eliminating the halo effect is virtually impossible; however, the size of the halo can be measured, and its negative effects can be eliminated by proper spacing between conducting FEBID deposits [22]. Another approach is to

• (Si3N4) layer was deposited via CVD. The 40 nm thick platinum paths were then patterned by lift-off photolithography. The opMEMS bridge body was defined photolithographically with a feature size of 2 µm, etched by dry oxygen plasma etching (DRIE) and then released by KOH anisotropic wet silicon etching

• stresses in thin films by deflecting a cantilever of defined size from a uniform membrane. We see a need for such experiments for future improvement of our proposed RoI spacing tuning method. The proposed approach allowed us to evaluate the leakage currents separately from the nanodevice properties. It was

Functional morphology of cleaning devices in the damselfly Ischnura elegans (Odonata, Coenagrionidae)

• Silvana Piersanti,
• Gianandrea Salerno,
• Wencke Krings,
• Stanislav Gorb and
• Manuela Rebora

Beilstein J. Nanotechnol. 2024, 15, 1260–1272, doi:10.3762/bjnano.15.102

• with the concave cuticular lamina (Figure 1d,f). No sexual dimorphism has been observed regarding shape, size, and number of the grooming devices. The CLSM analyses revealed that each tibial grooming device shows a different relative amount of resilin from its basal to its distal portion and from the

• mouthparts and ingestion of debris is the most likely strategy, but the behavior involving antennal cleaning with mouthparts cannot be performed owing to the short antennae. Odonata antennae in adults are reduced in size, but they possess different kind of sensilla, such as chemoreceptors [44][45][46][47

The role of a tantalum interlayer in enhancing the properties of Fe₃O₄ thin films

• Hai Dang Ngo,
• Vo Doan Thanh Truong,
• Van Qui Le,
• Hoai Phuong Pham and
• Thi Kim Hang Pham

Beilstein J. Nanotechnol. 2024, 15, 1253–1259, doi:10.3762/bjnano.15.101

• . More importantly, changes in grain size and structure due to the effect of the MgO/Ta buffering layers have a strong impact on saturation magnetization and coercivity of Fe3O4 thin films compared to cases of no or just a single buffering layer. Keywords: buffer layer; Fe3O4; magnetite; RF magnetron

• substrates (referred to as samples 1, 2, and 3, recpectively). Topography images, with dimensions of 1 × 1 μm2, are shown in Figure 1. They show spherical particles with rather consistent grain sizes. In particular, samples 1 and 2 present grain size values of 7.6 ± 0.5 nm and 9.9 ± 0.6 nm, respectively

• highest value has the roughest surface among the three. These results indicate that the substrate type does have an effect on grain size and roughness of Fe3O4 thin films. Tantalum in the multilayer structure prevents the diffusion of oxygen atoms from SiO2 into MgO leading to enhanced stability of MgO

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

• , 5 μM particle size, New Objective). The source temperature was set to 275 °C and the nanoelectrospray voltage to 2.2 kV. The mass spectrometer operated in data-dependent acquisition mode, where full scan MS1 spectra (m/z 300–1,600) were acquired at resolution r = 60,000 after accumulation of 1 × 106

• ions. The 20 most intense peptide ions with charge state ≥2 were sequentially isolated to a target value of 5000 and fragmented by collision-induced dissociation in the linear ion trap using a normalized collision energy of 35%. Dynamic exclusion was enabled with an exclusion size list of 500 peptides

• ± 0.5 nm for the SiO2NPs-ZW-FO. The DLS measurements provided the hydrodynamic diameter of SiO2NPs and SiO2NPs-ZW-FO, indicating values of 106.8 ± 1.6 nm and 114.7 ± 1.0 nm (Figure 1d), respectively. In both cases, the polydispersity index (PDI) was less than 0.08, suggesting a homogeneous size. The

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

• AuNPs exhibited uniform size with an average diameter of 10.0 nm. The nanocomposites facilitated the recyclable reduction of organic dyes, including 2-nitrophenol, 4-nitrophenol, and methyl orange, employing NaBH4 as the reducing agent. Kinetic studies further underscored the potential of this

• electrostatic bonds with multivalent metal cations (such as Ca2+, Ba2+, and Cu2+) to create an extensive gel network in water [15][16]. The cross-linking of saccharide chains within alginate generates macromolecules ranging in size from micrometers to millimeters, resulting in gelispheres insoluble in water

• temperature, and the reaction time, by using UV–vis spectroscopy. Changes in the physicochemical properties, such as morphology and particle size of AuNPs, were monitored through absorbance and the λmax values of the surface plasmon resonance (SPR) band. Figure 2 illustrates the impact of synthesis conditions

Realizing active targeting in cancer nanomedicine with ultrasmall nanoparticles

• André F. Lima,
• Giselle Z. Justo and
• Alioscka A. Sousa

Beilstein J. Nanotechnol. 2024, 15, 1208–1226, doi:10.3762/bjnano.15.98

• , iron oxide, copper sulfide), and rare earth-based usNPs (cerium oxide, gadolinium oxide) [22]. Ultrasmall NPs have dimensions comparable to those of a typical globular protein of 3 to 6 nm in diameter [22][25], although the precise size criteria can vary among researchers. For the purpose of this

• proteins (Figure 2A) [52][53][54][55][56][57][58]. This occurs because of the small size and high surface curvature of usNPs, which restrict the binding interface for proteins. As a result, protein spreading and denaturation on the usNP surface are minimized, and fewer non-covalent interactions form

• , indicating the formation of a “permanently” bound (hard) protein corona. Moreover, given the appropriate combination of size and surface chemistry, nonspecific interactions between usNPs and proteins can be virtually eliminated (Figure 2C). Notably, achieving highly stable and “stealth” usNPs is feasible

A low-kiloelectronvolt focused ion beam strategy for processing low-thermal-conductance materials with nanoampere currents

• Annalena Wolff,
• Nico Klingner,
• William Thompson,
• Yinghong Zhou,
• Jinying Lin and
• Yin Xiao

Beilstein J. Nanotechnol. 2024, 15, 1197–1207, doi:10.3762/bjnano.15.97

• program SRIM (Monte Carlo simulation) was used to determine the heat flux that 5 keV gallium ions (Ga+) induce in skin. 50000 ions were simulated for each incident ion energy. The methods “surface sputtering/monolayer collision steps” was selected as the calculation type. The plotting window size was

• analysis [31][32], the differential time step has been calculated to Δt ≤ Δx2/(8α) = 23 ps. A sample volume of 600 nm × 600 nm × 400 nm (depth) has been simulated with a voxel size of Δx = 5 nm and the boundary voxels, with exception of the sample surface, have been fixed to room temperature. This approach

Synthesis, characterization and anticancer effect of doxorubicin-loaded dual stimuli-responsive smart nanopolymers

• Ömür Acet,
• Pavel Kirsanov,
• Burcu Önal Acet,
• Inessa Halets-Bui,
• Dzmitry Shcharbin,
• Şeyda Ceylan Cömert and
• Mehmet Odabaşı

Beilstein J. Nanotechnol. 2024, 15, 1189–1196, doi:10.3762/bjnano.15.96

• than free DOX. To date, several types of nanoparticles, such as liposomes, micelles, and metal-organic frameworks, have been studied to encapsulate DOX to obtain effective and non-toxic drugs [7][8]. Great attention has been paid to nanoparticles because of their specific properties, such as small size

• . Physicochemical features such as size, shape, and surface charge play an extremely important role in the internalization of nanostructures. The uptake of nanoparticles into cells requires two steps. The first is the binding to the cell membrane, and the second is the uptake into the cell [34]. The zeta potential

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

• C60 [21]. The unmodified fullerene C60 is known as a “free radical sponge” because its double bonds tend to accept free radicals [22]. Because of its size, surface area, and capacity to extinguish or generate reactive oxygen species, C60 is very promising in medicine and clinical therapy [23][24]. It

• because of the large size of the complexes. The atypical chemokine receptor 3, also known as CXCR7 or G-protein-coupled receptor 159 (GPR159) [16][18][43], was selected as the target protein for molecular docking. The iterative assembly refinement server (I-Tasser) was used to produce an initial structure

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

• of their unique properties. However, their size, surface area, and reactivity can cause toxicity, potentially leading to oxidative stress, inflammation, and cellular or DNA damage. In this study, a nano-quantitative structure–toxicity relationship (nano-QSTR) model was initially developed to assess

• ; Introduction Nanomaterials, which are defined as materials that fall in the range of 1–100 nanometers two-dimensionally, are commonly used in the fields of biomedicine, catalysis, and electricity because of their stable and unique performance, small size, and large surface area [1]. Nanomaterials encompass a

• of an element. In the context of nanoparticles, the size of the metal atoms directly affects the overall size and surface area of the nanoparticles, which are critical factors in their reactivity and interaction with other materials. The ionic radius is essential for understanding the metal’s

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

• opening a size-dependent energy gap [6][9]. As in graphene, the Fermi level of GNRs is also strongly influenced by charge transfer between the substrate and the GNR [10], again related to differences in the work function. Here, we take the work function as a local property influenced by local charge, that

• nm at far distance, resulting from the size of the graphene nanoribbon. The experimental results (blue squares in Figure 3) generally follow the shape of the calculated curve with a shift. There are several possibilities to understand the origin of this shift. First, we discuss the possibility of a z

Direct electron beam writing of silver using a β-diketonate precursor: first insights

• Katja Höflich,
• Krzysztof Maćkosz,
• Chinmai S. Jureddy,
• Aleksei Tsarapkin and
• Ivo Utke

Beilstein J. Nanotechnol. 2024, 15, 1117–1124, doi:10.3762/bjnano.15.90

• (H1) has a relatively bright appearance with particles of about 10–40 nm size that are most pronounced in the direction of the molecule delivery (indicated by the white arrow in Figure 1a). Below, smaller particles of about 5–10 nm can be seen. Particles of about 5–20 nm size are observed in the

• second part of the first halo region (H1’), where the background forms irregularly shaped dark and bright regions of several hundreds of nanometers in size. After taking the high-resolution images, the imaged regions showed an increase in particle size and brightness (cf. Supporting Information File 1

• fluorine in the halo region but showed a significant amount of both in the carbon-rich deposit (cf. Supporting Information File 1 for more details). Of note is that the surrounding of the deposit as well as the surface topography changed after deposition. Tiny particles of few nanometers in size appeared

Recent updates in applications of nanomedicine for the treatment of hepatic fibrosis

• Damai Ria Setyawati,
• Fransiska Christydira Sekaringtyas,
• Riyona Desvy Pratiwi,
• A’liyatur Rosyidah,
• Rohimmahtunnissa Azhar,
• Nunik Gustini,
• Gita Syahputra,
• Idah Rosidah,
• Etik Mardliyati,
• Tarwadi and
• Sjaikhurrizal El Muttaqien

Beilstein J. Nanotechnol. 2024, 15, 1105–1116, doi:10.3762/bjnano.15.89

• application of nanoscale systems with unique physicochemical properties, including small size, large specific surface area, high reactivity, and quantum effects of the nanoparticles (NPs) [1][2]. Nanomedicine is specifically designated for therapeutics (drug delivery), diagnostics, and imaging, as well as for

• impermeable basal lamina allow for rapid accumulation of NPs in the liver through passive targeting [24]. Complementing certain anatomic or pathophysiological features of the target organ, such passive accumulation also relies on nanoparticle properties including size, shape, surface charge, and

• hydrophilicity [25]. For instance, the passive liver targeting strategy highly depends on the size of nanocarriers as the endothelial fenestrations of liver sinusoids span approximately 50–200 nm in diameter (Figure 2a). In their study, Hirn and co-workers revealed that 50% of small gold NPs (around 1.4 nm) were

Unveiling the potential of alginate-based nanomaterials in sensing technology and smart delivery applications

• Shakhzodjon Uzokboev,
• Khojimukhammad Akhmadbekov,
• Ra’no Nuritdinova,
• Salah M. Tawfik and
• Yong-Ill Lee

Beilstein J. Nanotechnol. 2024, 15, 1077–1104, doi:10.3762/bjnano.15.88

• , these nuclei grow and accumulate within the alginate matrix, resulting in the formation of alginate-based nanoparticles. The morphology and size of the nanoparticles can be controlled by adjusting various specifications of materials such as the concentration of alginate, metal ion precursor, pH, and

• ensure efficacy and safety [58]. The most crucial characteristics of nanoparticles are particle size, morphology, zeta potential, and surface area. Morphology of nanoparticles: There are many tools available for determining the morphology of nanomaterials. However, the most commonly used methods are

• scanning electron microscopy (SEM) and transmission electron microscopy (TEM). The shape and size of the nanoparticles can be determined by these two methods [59]. TEM is extensively utilized and can differentiate between nanocapsules and nanospheres, as well as measure the thickness of the nanocapsule

Effect of wavelength and liquid on formation of Ag, Au, Ag/Au nanoparticles via picosecond laser ablation and SERS-based detection of DMMP

• Sree Satya Bharati Moram,
• Chandu Byram and
• Venugopal Rao Soma

Beilstein J. Nanotechnol. 2024, 15, 1054–1069, doi:10.3762/bjnano.15.86

• was meticulously evaluated by analyzing the ablation rates, surface plasmon resonance peak positions, and particle size distributions of the obtained colloids. The nanoparticles (NPs) were characterized using the techniques of UV–visible absorption, transmission electron microscopy, and energy

• simulants was observed at a 325 nm Raman excitation. Our findings reveal that a higher ablation yield was observed at IR irradiation than those obtained at the other wavelengths. A size decrease of the NPs was noticed by changing the liquid environment to an electrolyte. These findings have significant

• synthesis in solution (LASiS), and sputtering [1]. The LASiS technique has been proven to be cost-effective in producing various shapes of NPs with distinct size distributions in a short time (a few minutes). It offers many advantages including high purity, minimal contamination, and precise control over NP

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

• quantum confinement as reported by Bolker and co-workers [77]. Authors reported that the bandgap of NDs is strongly correlated to the NDs’ size, and it increases with decreasing crystallite size. However, the ND properties can be altered by heteroatomic doping and through the introduction of surface

• particle sizes on macrophage proliferation, platelets aggregations, and inflammatory cytokine release. NDs significantly reduced the concentration of platelet-derived growth factor compared to serum. Also, there was a complex dependence of macrophage responses on local concentration and size of the NDs

Bolometric IR photoresponse based on a 3D micro-nano integrated CNT architecture

• Yasameen Al-Mafrachi,
• Sandeep Yadav,
• Sascha Preu,
• Jörg J. Schneider and
• Oktay Yilmazoglu

Beilstein J. Nanotechnol. 2024, 15, 1030–1040, doi:10.3762/bjnano.15.84

• ], increased responsivity, unwavering reliability, ultrafast response time, and a substantial reduction in device size. The introduction of large, two-dimensional (2D) detector arrays has further increased the complexity of the detector optimization. In response to these multifaceted challenges and the quest

• strongly influenced by the size and morphology of the catalyst particles. A correlation between cluster size and diameter of the CNT grown on it was shown in [15]. The effect of the growth temperature on the diameter distribution and chirality of single-walled carbon nanotubes can be found in [16]. A new

• 980 nm. A Thorlabs compact laser diode controller set the output power to 4 mW. The spot size of the laser beam of 100 μm was accurately determined using the knife edge method [17]. A mechanical chopper was used to modulate the laser beam intensity. The key component in the responsivity measurement

Entry of nanoparticles into cells and tissues: status and challenges

• Kirsten Sandvig,
• Tore Geir Iversen and
• Tore Skotland

Beilstein J. Nanotechnol. 2024, 15, 1017–1029, doi:10.3762/bjnano.15.83

• of new types of NPs, there is a knowledge gap when it comes to our understanding of the interaction of NPs with both cells and tissues. However, it is well known that NP properties, such as surface charge, size, and the material they are composed of can affect cellular uptake, biodistribution, and

• cell layer in this manner when it comes to size, charge, material, and NP-associated ligands. In vivo there are also a number of challenges regarding studies of distribution, half-life, and long-term effects. Furthermore, there is a major challenge in the field of NP research regarding the fact that

• different types of material, and even NPs with slight differences in chemical composition but having the same size and zeta potential have turned out to have very different effects on cells. They have for instance very different effects on autophagy in a cellular system [73], and it can be difficult to

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

• materials science (as an ionic deposition) [2]. The clusters of calcium are essential because they bridge the atomic and bulk materials; therefore, revealing their transition from micro- to macroscopic characteristics is a significant undertaking [3]. Being a divalent metal, the size transition of calcium

• -capacity hydrogen storage [8]. As cluster size grows, the electronic configuration changes its semiconducting behavior from nonmetal to metallic due to the overlap between the s and p orbitals. Moreover, the geometry of clusters is related to their structural properties. Most of the studies on calcium

Atomistic insights into the morphological dynamics of gold and platinum nanoparticles: MD simulations in vacuum and aqueous media

• Evangelos Voyiatzis,
• Eugenia Valsami-Jones and
• Antreas Afantitis

Beilstein J. Nanotechnol. 2024, 15, 995–1009, doi:10.3762/bjnano.15.81

• spherical nanoparticles (NPs) upon cooling is studied through atomistic molecular dynamics simulations. The goal is to identify the morphological transformations occurring in the nanomaterials as well as to quantify their dependence on temperature, chemistry, and NP size. For diameters smaller than 3 nm

• , the transition temperature from a melted/amorphous to a highly crystalline state varies considerably with NP size. For larger NPs, the transition temperature is almost diameter-independent, yet it differs considerably from the transition temperature of the respective bulk materials. The platinum NPs

• picture of the NPs’ toxicity and reactivity emerges: Small/hot NPs are likely more toxic than their large/cold counterparts. Because of the small size of the NPs considered, the observed structural modifications are challenging to be studied by experimental techniques. The present approach can be readily