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

• geometries, electron affinities, and ionization potentials reported in the benchmark. The ground-state structure geometry and binding energy were obtained from the DFT for the ground-state structure of each cluster. The binding energy of the neutral clusters of the calcium series follows an increasing trend

• , 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

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

• clusters consisting of 1157 atoms [51]. Some light on the microscopic origin of the anisotropic growth of gold NPs has been cast via molecular dynamics simulations [52]. In a similar way, Lümmen and Kraska investigated the homogeneous nucleation and cluster growth of Pt clusters from supersaturated vapour

Facile synthesis of Fe-based metal–organic frameworks from Fe₂O₃ nanoparticles and their application for CO₂/N₂ separation

• Van Nhieu Le,
• Hoai Duc Tran,
• Minh Tien Nguyen,
• Hai Bang Truong,
• Toan Minh Pham and
• Jinsoo Kim

Beilstein J. Nanotechnol. 2024, 15, 897–908, doi:10.3762/bjnano.15.74

• -organic frameworks (MOFs) are well-ordered porous hybrid structures assembled from the fundamental components of metal ion clusters and organic linkers. MOFs are well known as multipurpose materials that serve a broad range of applications because of their unique construction variants, enormous surface

• -100Fe@Fe2O3 and MIL-100(Fe) materials The Fe-based metal-organic framework (MIL-100) was fabricated through a hydrothermal reaction system using iron(III) oxide as the precursor and H3BTC as linker for Fe ion clusters. The procedure was adapted from the method described by Aslam and coworkers [26

• (ethanol and water) inside the pore system were released at low temperature around 100 °C. Subsequently, the ligands (water and/or –OH ligands) connected to Fe sites of the iron oxo-clusters were removed, leaving unsaturated metal sites inside the framework. Finally, a significant weight loss (approx. 41.8

A review on the structural characterization of nanomaterials for nano-QSAR models

• Salvador Moncho,
• Eva Serrano-Candelas,
• Jesús Vicente de Julián-Ortiz and
• Rafael Gozalbes

Beilstein J. Nanotechnol. 2024, 15, 854–866, doi:10.3762/bjnano.15.71

• complexity of inorganic materials and, in place of structural features, focus on electronic features. In this regard, several descriptors were obtained from quantum mechanics (QM) calculations of small clusters or periodic models [26][27][28][29][30]. Although cluster-calculated QM descriptors are inherently

• size-dependent, they are calculated using smaller, single-size model clusters, which are not related to the size of the nanoparticles; thus, they should be considered size-independent. Cluster-related values include standard heat of formation, total energy, electronic energy, core–core repulsion energy

Functional fibrillar interfaces: Biological hair as inspiration across scales

• Guillermo J. Amador,
• Brett Klaassen van Oorschot,
• Caiying Liao,
• Jianing Wu and
• Da Wei

Beilstein J. Nanotechnol. 2024, 15, 664–677, doi:10.3762/bjnano.15.55

• –channel protein complex may provide mechanical gating to sense deflections of the mastigonemes caused by fluid flow [112]. Additionally, for bacteria, E. coli, their passive flagella have been linked to sensing the material stiffness of surfaces they attach to [114]. Clusters of hairs, or hair plates, on

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

• situation of PTCDA molecules at KCl, NaCl, or KBr step edges [40][41][42]. A corresponding structure model of QA chains at Ag step edges is displayed in Figure 4d. Furthermore, the STM image shows several small protrusions where the QA chains end at the Ag step edge. We assign these to small clusters of the

• Ag step edges and the red circles highlight small circular protrusions that are assigned to small Ag clusters. (a) LEED image (E = 33 eV, T = 300 K) of the β-phase of 0.65 ML QA on Ag(35 1 1) after deposition at a sample temperature of 500 K and subsequent cooling to 300 K. The diffraction pattern is

Electron-induced deposition using Fe(CO)₄MA and Fe(CO)₅ – effect of MA ligand and process conditions

• Hannah Boeckers,
• Atul Chaudhary,
• Petra Martinović,
• Amy V. Walker,
• Lisa McElwee-White and
• Petra Swiderek

Beilstein J. Nanotechnol. 2024, 15, 500–516, doi:10.3762/bjnano.15.45

• phase [30][31][32][33][34], of clusters of the precursor [35][36][37][38], or of Fe(CO)5 adsorbed on surfaces [27][39][40][41][42][43] with the aim to provide insight into the chemical reactions inherent in the FEBID process. A recent surface science study was performed on Fe(CO)5 adsorbed on a Au

Potential of a deep eutectic solvent in silver nanoparticle fabrication for antibiotic residue detection

• Le Hong Tho,
• Bui Xuan Khuyen,
• Ngoc Xuan Dat Mai and
• Nhu Hoa Thi Tran

Beilstein J. Nanotechnol. 2024, 15, 426–434, doi:10.3762/bjnano.15.38

• presence of the fcc Ag lattice planes, we claim that Ag NPs-DES have been successfully synthesized [41]. The development of clusters into nanoparticles following our strategy is supported by the DES. DESs have been reported to be potential shape-controlling agents, and highly branched nanostructures were

Insect attachment on waxy plant surfaces: the effect of pad contamination by different waxes

• Elena V. Gorb and
• Stanislav N. Gorb

Beilstein J. Nanotechnol. 2024, 15, 385–395, doi:10.3762/bjnano.15.35

• arrangement, these platelets could achieve rather firm contact with the underlying cuticle using their whole thin side. Additionally, there are differences in distribution of the wax features. While in L. serriola, groups of platelets form clearly distinguishable clusters called rosettes (Figure 1h), the wax

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

• clusters. The structural motifs are optimized using the density functional theory approach to ensure that the structures are fully relaxed. Results are compared with the literature to validate the accuracy of the prediction method. The binding energy per cluster is obtained and compared with the reported

• 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

Ion beam processing of DNA origami nanostructures

• Leo Sala,
• Agnes Zerolová,
• Violaine Vizcaino,
• Alain Mery,
• Alicja Domaracka,
• Hermann Rothard,
• Philippe Boduch,
• Dominik Pinkas and
• Jaroslav Kocišek

Beilstein J. Nanotechnol. 2024, 15, 207–214, doi:10.3762/bjnano.15.20

• Leo Sala Agnes Zerolova Violaine Vizcaino Alain Mery Alicja Domaracka Hermann Rothard Philippe Boduch Dominik Pinkas Jaroslav Kocisek Dynamics of Molecules and Clusters Department, J. Heyrovský Institute of Physical Chemistry of the CAS, Dolejškova 3, Prague, 182 23, Czech Republic Normandie Univ

Ferromagnetic resonance spectra of linear magnetosome chains

• Elizaveta M. Gubanova and
• Nikolai A. Usov

Beilstein J. Nanotechnol. 2024, 15, 157–167, doi:10.3762/bjnano.15.15

• that of random clusters of interacting spherical magnetite nanoparticles. The shape of FMR spectra of both assemblies is shown to differ appreciably even at sufficiently large values of filling density of random clusters. Keywords: chains of magnetosomes; ferromagnetic resonance spectra; magnetite

• particles are considered. The FMR spectra of randomly oriented assemblies of magnetosome chains are compared with that of random clusters of interacting spherical magnetite nanoparticles. The theoretical results obtained seem to be helpful for correct interpretation of the large amount of experimental data

• assembly of chains shown in Figure 4a with the FMR spectra of a random assembly of clusters of interacting magnetite nanoparticles calculated for different cluster filling densities η = NpV/Vcl. Here, Vcl is the volume of a random cluster containing Np = 60 spherical magnetite nanoparticles of the same

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

• dye-related fluorescence signals (dashed lines and black arrows in Figure 6b, Supporting Information File 1, Figure S8) and (ii) that the fluorescence was present as clusters in inner cell compartments (empty arrows in Figure 6b, Supporting Information File 1, Figure S8). This accumulation of labelled

Curcumin-loaded albumin submicron particles with potential as a cancer therapy: an in vitro study

• Nittiya Suwannasom,
• Netsai Sriaksorn,
• Chutamas Thepmalee,
• Krissana Khoothiam,
• Ausanai Prapan,
• Hans Bäumler and
• Chonthida Thephinlap

Beilstein J. Nanotechnol. 2023, 14, 1127–1140, doi:10.3762/bjnano.14.93

• -HSA-MPs yielded CUR concentrations of 0.55–0.60 mg/mL as estimated by absorbance measurements, which is a more than 400-fold increase in solubility compared to free CUR (1.34 µg/mL [8]). Due to its hydrophobic nature, CUR aggregates in aqueous solution and interacts with the hydrophobic clusters of

Sulfur nanocomposites with insecticidal effect for the control of Bactericera cockerelli

• Lany S. Araujo-Yépez,
• Juan O. Tigrero-Salas,
• Vicente A. Delgado-Rodríguez,
• Vladimir A. Aguirre-Yela and
• Josué N. Villota-Méndez

Beilstein J. Nanotechnol. 2023, 14, 1106–1115, doi:10.3762/bjnano.14.91

• larger and smaller clusters, whose diameters can be estimated from the density function in Figure 3b. The formation process appears to be influenced by two key steps, namely nucleation and growth. They are crucial in the formation of nanoparticles and control various properties of the final product, such

• oil-laden nanoemulsions had insecticidal activity against Sitophilus oryzae in rice crops [52]. Conclusion Nanocomposites with a nanomicellar structure were synthesized. They are composed of an aqueous phase of elemental sulfur nanoparticles that agglomerate into clusters of smaller and larger

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

• in the sample. Clearly, this parameter also has an impact on the SPV decay dynamics. However, in the latter case, the slower trap release processes are actually the limiting factor. In particular, in the case of the PTB7:PC71BM system, it is now well-established that isolated PC71BM clusters act as

• lower density of non-percolating PC71BM clusters (delaying the SPV decay less). Imaging weak surface photovoltage signals: CsPbBr3 nanosheets on HOPG We have just seen that images of SPV magnitude and dynamics can be obtained with high spatial resolution. In this final section, we will show that DHe

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

• the head group pairs, while they were directed in opposite directions. In line B, the head groups exhibited parallel orientation. In contrast, 2-HA-OC16 exhibited a knot-like structure containing clusters of molecules (Figure 11d–f). In the cluster, two or three pairs of parallel oriented head groups

• phase transition temperature (melting point) for 1-HA-OCn (blue) and 2-HA-OCn (red) as a function of the number of carbon atoms in the alkyl chains. (a–c) Wheat-like structure formed by different orientations of anthraquinone pairs; (d–f) knot-like structure in which the clusters of the anthraquinone

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

• these high angles. The last point will be discussed in the section on the sputtering of clusters. For 50 eV argon, there is almost no implantation. The impact energy is barely enough for argon to penetrate into the sample, and the argon atoms will remain extremely close to the surface. A lot of

• detailed information on the sputtering processes, and in particular on the sputtering of clusters and on the evolution of the fraction of intact water molecules can be found in Supporting Information File 1. Conclusion From all the observations made before we can distinguish several interesting cases for

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

• with the adsorbed oxygen and Cu sites on the surface also neutralize holes: [30]. Hence, the impedance can increase with increasing RH (up to about 50% in our system) because of the affected electronic transport inside the material. Simultaneously, as the hydroxy groups begin to form clusters on the

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

• clusters and organic ligands (i.e., “linkers” or “struts”) through coordination bonding [30][67][76][77][78]. The development of the first MOF and covalent organic framework (COF) is credited to Omar Yaghi of Berkeley University of California. In particular, Yaghi reported in 1995 on the synthesis and

• 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

• authors pointed out that metal clusters (for example, isoreticular MOFs) essentially define the overall electronic properties of MOFs and provide MOFs with the characteristics of a wide-bandgap semiconductor like ZnO. The size of the organic linker and the hybridization of the central atom of the linker

Carbon nanotube-cellulose ink for rapid solvent identification

• Tiago Amarante,
• Thiago H. R. Cunha,
• Claudio Laudares,
• Ana P. M. Barboza,
• Ana Carolina dos Santos,
• Cíntia L. Pereira,
• Vinicius Ornelas,
• Bernardo R. A. Neves,
• André S. Ferlauto and
• Rodrigo G. Lacerda

Beilstein J. Nanotechnol. 2023, 14, 535–543, doi:10.3762/bjnano.14.44

• ). As a drop gets in touch with the composite, the electrical current rapidly decreases, and the system starts losing heat as the liquid gets absorbed in the entangled composite matrix. This effect reduces the percolation between the conductive MWCNT clusters, generating an increase in gain (resistance

• constant of the solvent as shown in Figure 4b. This result suggests that, when the liquid soaks the composite, it swells the material, creating a liquid dielectric barrier between the conductive clusters. Thus, it changes the tunneling process proportionally to the dielectric constant of the liquid. Hence

Molecular nanoarchitectonics: unification of nanotechnology and molecular/materials science

• Katsuhiko Ariga

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

• imaging at the atomic and molecular level has revealed the self-assembly mechanisms of crystal nuclei in organic crystals and metal-organic frameworks [42]. It has become possible to obtain statistical information on the size and structure of individual prenucleation clusters that cannot be examined by

Biocatalytic synthesis and ordered self-assembly of silica nanoparticles via a silica-binding peptide

• Mustafa Gungormus

Beilstein J. Nanotechnol. 2023, 14, 280–290, doi:10.3762/bjnano.14.25

• mixture of irregularly shaped particles (Figure 4d; arrows), clusters of small 10 nm particles (Figure 4d; asterisk), and larger particles between 30 and 50 nm, while NH3 alone yielded spherical particles of 20 to 50 nm (Figure 4e). After 55 min, NH3 + 1 mM SiBP yielded particles of 60–100 nm. Small

• particle clusters or irregular particles were not observed (Figure 4f), while NH3 alone yielded spherical particles of 100 to 130 nm (Figure 4g). Based on the OD and SEM observations, SiBP seems to drastically change the particle formation/growth regime above a threshold concentration. In the reactions of

• , asterisk: clusters of approx. 10 nm particles). SEM micrographs of (a, c) single-layer and (b, d) multilayer self-assembled SiO2 particles (insets: corresponding fast Fourier transform diffraction pattern of the images). (e) UV–vis spectrogram of the self-assembled particles on a quartz surface. (f) Zeta

Formation of nanoflowers: Au and Ni silicide cores surrounded by SiO_x branches

• Feitao Li,
• Siyao Wan,
• Dong Wang and
• Peter Schaaf

Beilstein J. Nanotechnol. 2023, 14, 133–140, doi:10.3762/bjnano.14.14

• silicide, and a cross-sectional view of Ni silicide is given in Figure 4c based on reported works [44][48][56]. The elongation process of the symmetric NiSi2 clusters is mainly governed by the growth kinetics [44][57][58]. Conclusion In the present work, nanoflowers with a core particle and surrounding

Solvent-induced assembly of mono- and divalent silica nanoparticles

• Bin Liu,
• Etienne Duguet and
• Serge Ravaine

Beilstein J. Nanotechnol. 2023, 14, 52–60, doi:10.3762/bjnano.14.6

• experimentally utilized to drive particles with a spherical cavity and complementary microspheres to form colloidal clusters [18]. Colloidal chains have been obtained by the assembly of Janus particles with one face selectively functionalized with DNA containing a self-complementary sticky end [19], particles

• assembly of silica/polystyrene (PS) dumbbells [28] and silica nanoparticles with two PS patches (2-PSN) [29][30][31] into multipod-like clusters and colloidal chains, respectively. We have recently reported that the same strategy can be used to assemble one-patch silica nanoparticles (1-PSN) with a well

• by using pure water (Figure 4b) or salty water (Figure 4c) instead of ethanol in different fractions. We observed that, except for 1-PSN with PPSR ≤ 0.3, assembly was possible and led to dimers and possibly to clusters of low aggregation number for the highest PPSR values. These results first