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

• . The electron affinity is taken as the negative of the LUMO level. The results are presented along with energy gap (Egap) and hardness in Table 1. Our estimated EAs for Zn clusters are close to those obtained by Dai et al. [28], who also predicted high electron affinities of the cluster Zn9. The

• PBE functional. The binding energies show the two-knee behavior also seen in metal clusters of various species. Electronic properties, such as IP, EA, and the relative hardness of the clusters, have been obtained using the G0W0@PBE in FHI-aims. The IP benchmark shows the size evolution behavior of the

• ) from G0W0 and calculations. Electron affinity, Egap, and hardness for neutral clusters of zinc. Acknowledgements The authors would like to thank the USTC Hefei, China for providing support for the resources and facility for this research. The authors also extend their appreciation to the Deanship of

Hydroxyapatite–bioglass nanocomposites: Structural, mechanical, and biological aspects

• Olga Shikimaka,
• Mihaela Bivol,
• Bogdan A. Sava,
• Marius Dumitru,
• Christu Tardei,
• Beatrice G. Sbarcea,
• Daria Grabco,
• Constantin Pyrtsac,
• Daria Topal,
• Andrian Prisacaru,
• Vitalie Cobzac and
• Viorel Nacu

Beilstein J. Nanotechnol. 2022, 13, 1490–1504, doi:10.3762/bjnano.13.123

• , which exhibits a strong correlation with porosity, as well as on the mineralization capability and cell viability due to the different dissolution rate. Keywords: bioactivity; hardness; microstructure; nanocomposites; porosity; Introduction Within the last decades increasing emphasis is placed on the

• sintering temperature [21][22][23]. Moreover, the addition of the glass can contribute to the improvement of mechanical characteristics of the HA-BG composites, such as hardness, fracture toughness, and compressive strength, which is important for load-bearing applications [21][22][24][25][26]. Thus, BGs

• HA inhibits the thermal decomposition of HA and significantly enhances bending strength and fracture toughness [30]. It was shown as well that B2O3 in the phosphate glass composition increases its hardness and fracture toughness [31]. The doping of bioglasses with Zn and Ce has two effects. On the

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

• the bridging between the polymer chains in the film and this also improves the stability of the film. Nanoindentation experiments [30] showed also that GL-based titanicones have much higher elastic modulus and higher hardness compared to EG-based titanicones. Annealing experiments indicated a higher

Micro-structures, nanomechanical properties and flight performance of three beetles with different folding ratios

• Jiyu Sun,
• Pengpeng Li,
• Yongwei Yan,
• Fa Song,
• Nuo Xu and
• Zhijun Zhang

Beilstein J. Nanotechnol. 2022, 13, 845–856, doi:10.3762/bjnano.13.75

• of the costal) and were 6.530, 7.652, and 6.645 GPa for P. brevitarsis, A. chinensis, and T. dichotomus, respectively. The higher Er helps the beetle to resist external forces and prevents wing damage [43]. The values of Er and hardness H of cubitus anterior, anal posterior, and wing membrane were

• hardness were determined. The flapping frequency was calculated by observing one flapping cycle with a high-speed camera. The effects of wind speed, folding ratio, aspect ratio, and flapping frequency on the lift-to-drag ratio of the beetles were examined in a low-speed straight-flow wind tunnel. The

Ciprofloxacin-loaded dissolving polymeric microneedles as a potential therapeutic for the treatment of S. aureus skin infections

• Sharif Abdelghany,
• Walhan Alshaer,
• Yazan Al Thaher,
• Maram Al Fawares,
• Amal G. Al-Bakri,
• Saja Zuriekat and
• Randa SH. Mansour

Beilstein J. Nanotechnol. 2022, 13, 517–527, doi:10.3762/bjnano.13.43

• ]. Gelatinous substances can interact with water, which allows one to control various physical, mechanical, and chemical properties of the artificial skin, such as hardness, and surface properties [24]. Therefore, agarose gel was utilized as artificial skin and was subsequently treated with inoculum of

Design and characterization of polymeric microneedles containing extracts of Brazilian green propolis

• Camila Felix Vecchi,
• Rafaela Said dos Santos,
• Jéssica Bassi da Silva and
• Marcos Luciano Bruschi

Beilstein J. Nanotechnol. 2022, 13, 503–516, doi:10.3762/bjnano.13.42

• into the biological substrate, it was observed that MNs with a diameter of 5 µm presented greater penetration power than MNs with larger diameters [42]. The MNs containing EE and GE displayed similar tip shapes and sizes as the MNs of this previous study, thus favoring penetration. Analysis of hardness

• extract was the only factor that influenced the increase in the compression force. Thus, it can be inferred that the hardness of MNs increases with the increase in the concentration of PRP extract in the formulation. MNs with GE were malleable due to the plasticizing effect of propylene glycol, which

• microscope (FEI, Hillsboro, OR, USA). Mechanical analysis Hardness The effects of the amount of P407 and of amount and type of PRP extract on the MN hardness and mechanical resistance were quantitatively evaluated by a microneedle textural study. A compressive load was applied (i.e., force applied parallel

Effect of sample treatment on the elastic modulus of locust cuticle obtained by nanoindentation

• Chuchu Li,
• Stanislav N. Gorb and
• Hamed Rajabi

Beilstein J. Nanotechnol. 2022, 13, 404–410, doi:10.3762/bjnano.13.33

• specimens. Effect of treatments on the elastic modulus of cuticle Effect of desiccation It is well known that desiccation can change the mechanical properties, for example, stiffness and hardness, of insect cuticle. The increase in the elastic modulus, in particular, can be rather large, up to more than

Relationship between corrosion and nanoscale friction on a metallic glass

• Haoran Ma and
• Roland Bennewitz

Beilstein J. Nanotechnol. 2022, 13, 236–244, doi:10.3762/bjnano.13.18

• ); corrosion; friction; metallic glass; passive film; Introduction Metallic glasses (MGs) exhibit excellent mechanical properties including extraordinary hardness and strength [1][2]. Thus, MGs have emerged as novel wear-resistant materials with high potential in tribological applications [3][4][5][6][7][8

Theoretical understanding of electronic and mechanical properties of 1T′ transition metal dichalcogenide crystals

• Seyedeh Alieh Kazemi,
• Sadegh Imani Yengejeh,
• Vei Wang,
• William Wen and
• Yun Wang

Beilstein J. Nanotechnol. 2022, 13, 160–171, doi:10.3762/bjnano.13.11

• hardness of 2H MoS2 are higher than those of 1T′ MoS2. The biggest difference can be found in the Young’s modulus. 2H MoS2 exhibits a Young’s modulus of 93 GPa, which is 12% higher than that of 1T′. All mechanical properties support that the 1T′ polytype is softer and more flexible than its 2H counterpart

Determination of elastic moduli of elastic–plastic microspherical materials using nanoindentation simulation without mechanical polishing

• Hongzhou Li and
• Jialian Chen

Beilstein J. Nanotechnol. 2021, 12, 213–221, doi:10.3762/bjnano.12.17

• Cheng derived several scaling relationships for conical indentation in elastic–plastic solid materials with work hardening via dimensional analysis [5]. Oliver and Pharr reviewed the methodology of measuring elastic modulus and hardness by instrumented indentation [6]. The elastic and plastic properties

• area of the indenter at a specified depth. These effects can result in measurement errors of mechanical properties [9]. Without taking into account that the real contact area and the cross-sectional area of the indenter are different, the measured indentation modulus/hardness would be too high in the

• indentation for pyramidal and spherical indenters can be correlated [12]. For a spherical (parabolic) indenter, hardness does not depend on depth, but on the radius of the indenter. Therefore, for spherical indentation, the radius of the impression rather than the depth of penetration determines the size

Out-of-plane surface patterning by subsurface processing of polymer substrates with focused ion beams

• Serguei Chiriaev,
• Luciana Tavares,
• Vadzim Adashkevich,
• Arkadiusz J. Goszczak and
• Horst-Günter Rubahn

Beilstein J. Nanotechnol. 2020, 11, 1693–1703, doi:10.3762/bjnano.11.151

• spin coater, in the same manner described in [4]. After the deposition, the samples were annealed at 200 °C for 90 s to remove solvent residuals. The PDMS polymer used was a two-component Dow Sylgard™184 silicone elastomer with a hardness value of 43 in the Durometer Shore scale. After mixing the

Structural and electronic properties of SnO₂ doped with non-metal elements

• Jianyuan Yu,
• Yingeng Wang,
• Yan Huang,
• Xiuwen Wang,
• Jing Guo,
• Jingkai Yang and
• Hongli Zhao

Beilstein J. Nanotechnol. 2020, 11, 1321–1328, doi:10.3762/bjnano.11.116

• , high transmittance of visible light, good thermal stability, acid–base corrosion resistance, high material hardness, and easiness of preparation processes [5]. Non-metal atoms, such as fluorine (F) and nitrogen (N), were proved to be proper elements for doping. After doping with heteroatoms, the

An advanced structural characterization of templated meso-macroporous carbon monoliths by small- and wide-angle scattering techniques

• Felix M. Badaczewski,
• Marc O. Loeh,
• Torben Pfaff,
• Dirk Wallacher,
• Daniel Clemens and
• Bernd M. Smarsly

Beilstein J. Nanotechnol. 2020, 11, 310–322, doi:10.3762/bjnano.11.23

• structures [51][52][53][54]. Key properties of glassy carbon materials, such as thermal conductivity, chemical resistance, hardness, density, and coefficient of thermal expansion are closely related to the carbon microstructure and the porosity. Resin-based carbon materials are known to possess a substantial

Label-free highly sensitive probe detection with novel hierarchical SERS substrates fabricated by nanoindentation and chemical reaction methods

• Jingran Zhang,
• Tianqi Jia,
• Yongda Yan,
• Li Wang,
• Peng Miao,
• Yimin Han,
• Xinming Zhang,
• Guangfeng Shi,
• Yanquan Geng,
• Zhankun Weng,
• Daniel Laipple and
• Zuobin Wang

Beilstein J. Nanotechnol. 2019, 10, 2483–2496, doi:10.3762/bjnano.10.239

• /nanomachining methods [26][27][28][29][30] have been used to fabricate SERS substrates with two main advantages. First, the wear of the tip is negligible during machining on the metal surface due to the low hardness of the metals used (copper, aluminum). Second, the micro/nanomechanical machining method is

Design of a nanostructured mucoadhesive system containing curcumin for buccal application: from physicochemical to biological aspects

• Sabrina Barbosa de Souza Ferreira,
• Gustavo Braga,
• Évelin Lemos Oliveira,
• Jéssica Bassi da Silva,
• Hélen Cássia Rosseto,
• Lidiane Vizioli de Castro Hoshino,
• Mauro Luciano Baesso,
• Wilker Caetano,
• Craig Murdoch,
• Helen Elizabeth Colley and
• Marcos Luciano Bruschi

Beilstein J. Nanotechnol. 2019, 10, 2304–2328, doi:10.3762/bjnano.10.222

• is also true for saliva, which can also be considered as a natural protection in the organism against impurities exposed to the mucosa and can hinder the retention of such systems and thereby impair the clinical efficacy [65][66][67]. Hardness, compressibility, adhesiveness, elasticity and

• cohesiveness results for the formulations with or without CUR at 25 and 37 °C are given in Figure 8. In addition, the effects of the presence of CUR and the increase in temperature were statistically evaluated for each parameter. Hardness is an indicator of the ability to remove the formulation from the

• packaging material and its subsequent spreadability on the mucous tissue in a uniform layer to avoid any discomfort to the patient. Conversely, compressibility expresses the application of the formulation in the buccal cavity. Low compressibility and hardness values are desirable in order to facilitate the

Ion mobility and material transport on KBr in air as a function of the relative humidity

• Dominik J. Kirpal,
• Korbinian Pürckhauer,
• Alfred J. Weymouth and
• Franz J. Giessibl

Beilstein J. Nanotechnol. 2019, 10, 2084–2093, doi:10.3762/bjnano.10.203

• small and sharp splinter of a smashed sapphire bulk crystal was used as a tip. Sapphire is a very hard material, it is hydrophobic with a contact angle to water above 80°[20], and it is chemically inert [21]. The high hardness allows us to create large artificial defects in our sample (as described

Comparing a porphyrin- and a coumarin-based dye adsorbed on NiO(001)

• Sara Freund,
• Antoine Hinaut,
• Nathalie Marinakis,
• Edwin C. Constable,
• Ernst Meyer,
• Catherine E. Housecroft and
• Thilo Glatzel

Beilstein J. Nanotechnol. 2019, 10, 874–881, doi:10.3762/bjnano.10.88

• surfaces, mandatory for reliable SPM studies, are difficult to prepare because of the hardness of the material and its high reactivity [12][13][14][15][26][27][28][29][30][31][32][33][34]. Figure 2a shows a topographic image measured by nc-AFM of the bare NiO(001) surface that was prepared by in situ

Development of an anti-pollution coating process technology for the application of an on-site PV module

• Sejin Jung,
• Wonseok Choi,
• Jung Hyun Kim and
• Jang Myoun Ko

Beilstein J. Nanotechnol. 2019, 10, 332–336, doi:10.3762/bjnano.10.32

• angle, anti-pollution characteristics, adhesion and hardness of the functional coating films after using different annealing treatment times and methods were measured, and it was confirmed that these characteristics varied depending on the annealing treatment times and methods. Through this, it was

• natural water will significantly improve the economic efficiency of the maintenance of solar power generation systems [7]. Although a self-cleaning coating technique using a photocatalyst has been developed, the durability is poor due to low adhesion and hardness. Also, production is very difficult, an

• using different periods of time. For the fabricated specimens, the contact angle, anti-pollution characteristics, hardness, and adhesion were measured. The process conditions were optimized by analyzing the measurement results. Experimental The coating solution that was used to improve the anti

Friction reduction through biologically inspired scale-like laser surface textures

• Johannes Schneider,
• Vergil Djamiykov and
• Christian Greiner

Beilstein J. Nanotechnol. 2018, 9, 2561–2572, doi:10.3762/bjnano.9.238

• additionally be explained by the minimal influence of (micro) hydrodynamic effects at low sliding speeds. Together with the high hardness and Young’s modulus of Al2O3 and 100Cr6, this probably results in a small true contact area and therefore large effective contact pressures. These effects manifest

• the reason why laser surface texturing has replaced other surface texturing techniques over the last decades [10][15], with notable exceptions such as end milling [59]. Another aspect beckoning future research is the hardness of the scale-like structures created by laser texturing. In biological

• systems, such as snake skin, it was revealed by nanoindentation that the outer scale layer has a higher hardness compared to the inner ones [60][61]. One could speculate that through the rapid cooling of the molten bearing steel during laser texturing, making up the scale-like morphology, a higher

Evidence of friction reduction in laterally graded materials

• Roberto Guarino,
• Gianluca Costagliola,
• Federico Bosia and
• Nicola Maria Pugno

Beilstein J. Nanotechnol. 2018, 9, 2443–2456, doi:10.3762/bjnano.9.229

• , display setae with a graded stiffness that optimises the adhesive performance on rough surfaces [1]. Hardness and stiffness gradients are of fundamental importance in the biomechanics of contacts, since they allow increased resistance against wear, impact, penetration and crack propagation [2][3][4][5][6

Synthesis of hafnium nanoparticles and hafnium nanoparticle films by gas condensation and energetic deposition

• Irini Michelakaki,
• Nikos Boukos,
• Dimitrios A. Dragatogiannis,
• Spyros Stathopoulos,
• Costas A. Charitidis and
• Dimitris Tsoukalas

Beilstein J. Nanotechnol. 2018, 9, 1868–1880, doi:10.3762/bjnano.9.179

• . Nanomechanical properties and porosity of Hf NTFs Hardness (H) and elastic modulus (E) of the nanocrystalline porous Hf NTFs were determined by nanoidentation measurements. (The load–displacement curves of Hf NTFs are presented in Supporting Information File 1, Section 3.) For comparison, the hardness and

• elastic modulus of a radio-frequency (RF)-sputtered 120 nm thick Hf film, was measured with the same technique as the NTFs. When Vs = 0 kV, elastic modulus and hardness are E = 33.6 GPa and H = 0.45 GPa, respectively. With increasing substrate voltage the mechanical properties are improved. For Vs = 2 kV

• , elastic modulus and hardness increase to E = 40.4 GPa and H = 2 GPa, respectively. For Vs = 4.5 kV, further increments to E = 65.8 GPa and H = 9.1 GPa are observed. These values tend to approach the mechanical properties of the RF-sputtered Hf film, which are E = 94.5 GPa and H = 12 GPa. The results are

Light extraction efficiency enhancement of flip-chip blue light-emitting diodes by anodic aluminum oxide

• Yi-Ru Huang,
• Yao-Ching Chiu,
• Kuan-Chieh Huang,
• Shao-Ying Ting,
• Po-Jui Chiang,
• Chih-Ming Lai,
• Chun-Ping Jen,
• Snow H. Tseng and
• Hsiang-Chen Wang

Beilstein J. Nanotechnol. 2018, 9, 1602–1612, doi:10.3762/bjnano.9.152

• of LEDs is difficult. Ryu et al. prepared a scattering layer composed of fine inorganic particles. They then sprayed a planarization layer composed of acrylic acid resin or polyimide resin on the scattering layer and obtained a LED surface with high flatness and hardness; these properties enhanced

Single-crystalline FeCo nanoparticle-filled carbon nanotubes: synthesis, structural characterization and magnetic properties

• Rasha Ghunaim,
• Maik Scholz,
• Christine Damm,
• Bernd Rellinghaus,
• Rüdiger Klingeler,
• Bernd Büchner,
• Michael Mertig and
• Silke Hampel

Beilstein J. Nanotechnol. 2018, 9, 1024–1034, doi:10.3762/bjnano.9.95

• data in Figure 7 demonstrate a robust enhancement in the hardness of the magnetic nanoparticles of the annealed Fe50Co50@CNT samples compared to the bulk material. Coercive field (Hc) measurements for the Fe50Co50 nanoparticles prepared by the first and second filling approaches at 300 K yield were Hc

• design different MNPs with different coercivities depending on the route of filling and heat treatment process. In other words, the as-prepared samples prepared by the first route have the highest hardness (Hc ≈ 1324 ± 4 Oe) compared to the as-prepared samples prepared by the second route (Hc ≈ 488 ± 18

• mandatory for pure phase, highly crystalline Fe50Co50@CNT materials. The magnetic properties of the magnetic nanoparticles show preservation of the saturation magnetization at the nanoscale, whereas the hardness of the Fe50Co50@CNT sample is enhanced due to the size reduction, which could make them

Review: Electrostatically actuated nanobeam-based nanoelectromechanical switches – materials solutions and operational conditions

• Liga Jasulaneca,
• Jelena Kosmaca,
• Raimonds Meija,
• Jana Andzane and
• Donats Erts

Beilstein J. Nanotechnol. 2018, 9, 271–300, doi:10.3762/bjnano.9.29

• fabrication in addition to such benefits as high stiffness (Young’s modulus 447 GPa), hardness (5 GPa), and high melting point (2333 °C [116]). Ru-based NEM relays with small gap widths have shown an even smaller coupling area than that of Cu-based devices, with a pull-in voltage of 5 V [18], together with

• singular switching events [23]. Ceramics Titanium and tungsten nitride ceramics: Titanium nitride (TiN) has a low electrical resistivity that is comparable to some metals, high stiffness (Young’s modulus of 427–590 GPa) and high hardness, high melting temperature (2930 °C), high corrosion resistance [140

Anchoring of a dye precursor on NiO(001) studied by non-contact atomic force microscopy

• Sara Freund,
• Antoine Hinaut,
• Nathalie Marinakis,
• Edwin C. Constable,
• Ernst Meyer,
• Catherine E. Housecroft and
• Thilo Glatzel

Beilstein J. Nanotechnol. 2018, 9, 242–249, doi:10.3762/bjnano.9.26

• lie between 3.5 and 4.3 eV [25][26][27][28][29], and given that scanning tunnelling microscopy (STM) can only be performed on thin NiO films grown on metals [30][31], non-contact atomic force microscopy (nc-AFM) in ultra-high vacuum is the technique of choice. Due to its hardness and high reactivity