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Search for "energy" in Full Text gives 1944 result(s) in Beilstein Journal of Nanotechnology. Showing first 200.

Various CVD-grown ZnO nanostructures for nanodevices and interdisciplinary applications

  • The-Long Phan,
  • Le Viet Cuong,
  • Vu Dinh Lam and
  • Ngoc Toan Dang

Beilstein J. Nanotechnol. 2024, 15, 1390–1399, doi:10.3762/bjnano.15.112

Graphical Abstract
  • electronic/optoelectronic devices, energy storage/generation systems, and renewable energy conversion devices with high performance and low-power consumption [1][2][3]. In comparison to semiconductors, ZnO has attracted much more attention. This is due to ZnO having outstanding semiconductor behaviours in
  • comparison to other compounds [4][5][6]. Specifically, its large bandgap energy Eg ≈ 3.4 eV is comparable to GaN – a typical material for blue-light-emitting diode (LED) technology [7][8]. Also, its exciton binding energy is higher than the thermal energy at 300 K, and it has high-quality optical
  • down to collect white products formed on Si substrates. They were characterized by scanning electron microscopy (SEM, JEOL-6330F) and energy-dispersive X-ray (EDX) spectroscopy. Renishaw’s RS and PL spectrometers operating with laser wavelengths of 488 and 325 nm were also employed to study phonon
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Published 11 Nov 2024

A biomimetic approach towards a universal slippery liquid infused surface coating

  • Ryan A. Faase,
  • Madeleine H. Hummel,
  • AnneMarie V. Hasbrook,
  • Andrew P. Carpenter and
  • Joe E. Baio

Beilstein J. Nanotechnol. 2024, 15, 1376–1389, doi:10.3762/bjnano.15.111

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  • flood gun. Scans were collected with a takeoff angle of 55° at a pressure below 3 × 10−9 Torr. A pass energy of 187.5 eV with a step size of 0.8 eV was used for the survey scans, and the high resolution had a pass energy of 23.5 eV and a step size of 0.5 eV/step. Spectra were collected with an X-ray
  • samples coated with FDT. However, all substrates coated with the final layer of FDT exhibited water contact angles that exceeded 110°, indicating that we produced of a material with low surface energy suitable for SLIPS on all three substrates [17]. Both theoretical and XPS-determined compositions of all
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Published 08 Nov 2024

Green synthesis of carbon dot structures from Rheum Ribes and Schottky diode fabrication

  • Muhammed Taha Durmus and
  • Ebru Bozkurt

Beilstein J. Nanotechnol. 2024, 15, 1369–1375, doi:10.3762/bjnano.15.110

Graphical Abstract
  • this diode were examined. The synthesized CDs are spherical with an average size of 5.5 nm, have a negative surface charge and contain 73.3 atom % C, 24.0 atom % O, and 2.7 atom % N. The CDs exhibit fluorescence at approximately 394 nm. The layer thickness and bandgap energy of the prepared CDs film
  • new synthesized CDs were determined, and their structural and optical characterization was performed. The usability of the new CDs in diode fabrication as an application area was discussed. The layer thickness and bandgap energy for the prepared CDs film from SEM and UV–vis absorption measurements
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Published 07 Nov 2024

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

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  • based on a transition-edge sensor (TES) in experiments to determine the magnetic moment of neutrinos. Based on the measurements of the critical current, the critical temperature, and the width of the superconducting transition, we estimate the energy resolution δE of the TES prototypes, showing that it
  • , for example, for the detection of dark matter, as single-photon detectors (X-ray, visible, and infrared ranges) [1], and the detection of individual excimers [2]. One of the new applications is the detection of the recoil energy of 4He atoms evaporated from a superfluid condensate (helium II). This
  • probability that these excitations will result in the vaporization of one or more helium atoms from the liquid surface. The vaporized atoms then strike the surface of the microcalorimeter, whose task is to determine their recoil energy. When such atoms are adsorbed on the surface of metals, in addition to the
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Published 06 Nov 2024

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

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  • combined with resilient fibrous helical structures enhance energy absorption and improve stress redistribution, providing additional protection against damage caused by impact loads [68]. Such adaptations not only facilitate efficient prey capture but contribute to the overall durability of the mandibles
  • . Additionally, when threatened, these ants possess the remarkable ability to jump several centimeters propelled by the force of their mandibles [69]. Engineers and material scientists can draw inspiration from these natural designs to develop lightweight yet durable components that enhance energy absorption and
  • ligustica) facilitate nectar-dipping by minimizing drag, enabling the bees to feed more efficiently [75]. The unique morphology and dynamic movement of the bee’s hairy tongue optimizes nectar feeding while conserving energy, providing insights into design methodologies for fluid transport devices using
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Published 05 Nov 2024

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

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  • is based on the higher affinity of Hg2+ towards silver, with a binding energy of 1.78 eV [9]. This strong affinity allows Hg2+ ions to penetrate the CTAB bilayer, particularly in AgNS, where the amount of bound CTAB is lower [9]. Additionally, Cu2+ ions undergo a galvanic replacement reaction with
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Published 04 Nov 2024

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

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  • Romana Petry James M. de Almeida Francine Coa Felipe Crasto de Lima Diego Stefani T. Martinez Adalberto Fazzio Brazilian Nanotechnology National Laboratory (LNNano), Brazilian Center for Research in Energy and Materials (CNPEM), Campinas, SP, Brazil Ilum School of Science, Brazilian Center for
  • Research in Energy and Materials (CNPEM), Campinas, SP, Brazil Center for Natural and Human Sciences, Federal University of ABC (UFABC), Santo André, 09210-580, São Paulo, Brazil Center of Nuclear Energy in Agriculture (CENA), University of São Paulo (USP), Piracicaba, SP, Brazil 10.3762/bjnano.15.105
  • modeling, including reactive classical molecular dynamics and ab initio calculations, we reveal that TA preferentially binds to the most reactive sites on GO surfaces via the oxygen-containing groups or the carbon matrix; van der Waals interaction forces dominate the binding energy. TA exhibits a dose
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Published 30 Oct 2024

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

Graphical Abstract
  • generated CO2 were measured for both catalysts. These inexpensive semiconductor materials, which proved to be light-responsive, can be further used for developing water depollution technologies based on solar light energy. Keywords: microwave-assisted synthesis; oxalic acid mineralization; semiconductor
  • distribution of the resulting nanomaterials [7][8][9]. Recently, the use of microwave energy for synthesizing functional nanomaterials has garnered significant interest [10][11]. The microwave-assisted sol–gel technique (MW) has been reported to be simpler, faster, more cost-effective, and more energy
  • proven to be efficient compounds for the photodegradation of organic pollutants from water, but this approach becomes really valuable when a green energy source (solar light) is used. Furthermore, photomineralization of aqueous pollutants is fully desirable because no harmful intermediates remain. In
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Published 28 Oct 2024

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

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  • : energy 30 keV, current 99 pA, 1 μs dwell time, 10.5 nm pitch, 7500 passes, and beam orthogonal to the surface. Due to the effect of residual strain, the RoI was formed with large (over 1.5 μm) internal spacing (Figure 5). The strain model developed with FEM showed that the strain was the result of
  • tension along the cantilevers in the RoI. The pseudo-thermal strain corresponding to the experimentally obtained strain was the result of the sink temperature of 393 K. In the experiment, we observed that gallium FIB with 30 keV energy directed at the RoI bends the cantilevers downwards by changing the
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Published 23 Oct 2024

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

Graphical Abstract
  • substrate, the lattice mismatch between the amorphous substrate and the crystalline film is large. In this case, the growth orientation of Fe3O4 thin film is determined by the direction having the least internal energy, which is [111]. The energetically favored [111] direction also has the highest
  • affected by the internal energy of the [111] direction in addition to effects from the buffer layer. This explains the highest microstrain value in sample 3. The difference in lattice constants between MgO and Ta (cubic, aTa = 3.3058 Å [34]) puts the MgO buffer layer under a higher strain and creates a
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Published 14 Oct 2024

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

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  • ), Brazilian Center for Research in Energy and Materials (CNPEM), Postal Code 13083-970, Campinas, Brazil Brazilian Biosciences National Laboratory (LNBio), Brazilian Center for Research in Energy and Materials (CNPEM), Postal Code 13083-970, Campinas, Brazil 10.3762/bjnano.15.100 Abstract Most commercial
  • -rays with charge compensation. Spectra were recorded in three distinct areas per sample with 400 μm spatial resolution, using 200 eV pass energy. High-resolution spectra for C 1s, N 1s, Si 2p, and S 2p were recorded with a resolution of 0.1 eV, using a pass energy of 40 eV. All spectra were analyzed
  • 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
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Published 07 Oct 2024

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

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  • particular, have demonstrated significant control over the nucleation and growth of metallic nanoparticles. Utilizing polysaccharide-mediated procedures for AuNP synthesis offers several advantages over conventional methods, including cost-effectiveness, energy efficiency, low toxicity, and eco-friendliness
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Published 04 Oct 2024

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

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  • community. This is partly due to the increased use of FIB-SEMs in biology as well as the development of complex materials, such as polymers, which need to be analyzed. The work presented here looks at the physics behind the ion beam–sample interactions and the effect of the incident ion energy (set by the
  • working at cryogenic sample temperatures, [16], short beam dwell times [16], as well as employing different scan strategies [16]. This work builds on previously reported experiments [17] and looks at the effect of the ion energy on the ion beam-induced sample heating to maintain nanoampere beam currents
  • and fast processing times. Suitable ion beam parameters for lower-energy ions (5 keV) are assessed, and the results are compared to the conventionally used 30 keV ions. The interactions of 5 keV gallium ions and the effect on heat accumulation due to ion impacts with the sample (skin) were
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Published 27 Sep 2024

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

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  • ionization energy (I) and electron affinity (A). According to Koopmans’ theorem, both can be approximated by I = −EHOMO and A = −ELUMO, where EHOMO is the energy of the highest occupied molecular orbital (HOMO), and ELUMO is the energy of the lowest unoccupied molecular orbital (LUMO). It is advantageous to
  • for the CXCR7 protein by the homology approach. The sequence was extracted from the UniProtKB/Swiss-Prot dataset. From all homology structures produced by the I-Tasser server, the one with the highest confidence coefficients was selected to produce a reliable initial structure [44]. The lowest-energy
  • structure, as in the study of Muthiah and coworkers [45], was validated using PROCHECK [46] to check the quality of the protein structure. The PDB produced with the previous step was subsequently optimized by an energy minimization through Amber force fields using the USCF Chimera 1.14 toolkit [47]. The
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Published 19 Sep 2024

Quantum-to-classical modeling of monolayer Ge2Se2 and its application in photovoltaic devices

  • Anup Shrivastava,
  • Shivani Saini,
  • Dolly Kumari,
  • Sanjai Singh and
  • Jost Adam

Beilstein J. Nanotechnol. 2024, 15, 1153–1169, doi:10.3762/bjnano.15.94

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  • theory; hole transport layer; optical properties; solar cells; Introduction Reducing fossil fuels and their harmful environmental impact requires improvements in green, sustainable energy sources. Among the various sources of green energy generation, solar energy has been identified as the most
  • promising and expedient because it has the potential to address the current energy demand without making a hazardous impact on the environment [1][2]. Henceforth, researchers have made continuous efforts to design efficient and robust PV devices and solar cells. The systematic study of various solar cells
  • in the last few decades has led to many successful breakthroughs in terms of the stability, efficiency, and cost of PV technology. In the past few decades, perovskite solar cells (PSCs) have emerged as a groundbreaking technology in the field of renewable energy because of their remarkable efficiency
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Published 11 Sep 2024

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

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  • five more periodic table descriptors, termed third-generation periodic table descriptors. These are atomic radius, crystal ionic radii, density of the metal, electron affinity, and ionization energy. The atomic radius is a fundamental property that influences many physical and chemical characteristics
  • behavior in different oxidation states. This is particularly relevant in nanoparticle chemistry, where redox reactions are common. The density of a metal is a macroscopic property that influences the mass and volume of nanoparticles. Electron affinity measures the energy change when an electron is added to
  • a neutral atom, reflecting the tendency of the metal to gain electrons. The first ionization energy is the energy required to remove the outermost electron from a neutral atom, which is a critical factor in determining the metal’s reactivity and stability. For the present study, descriptors of all
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Published 10 Sep 2024

Photocatalytic methane oxidation over a TiO2/SiNWs p–n junction catalyst at room temperature

  • Qui Thanh Hoai Ta,
  • Luan Minh Nguyen,
  • Ngoc Hoi Nguyen,
  • Phan Khanh Thinh Nguyen and
  • Dai Hai Nguyen

Beilstein J. Nanotechnol. 2024, 15, 1132–1141, doi:10.3762/bjnano.15.92

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  • industrial chemicals and energy. However, CH4 is a major precursor for tropospheric ozone, causing severe air pollution. Because of its rising atmospheric concentration, CH4 poses a global warming potential approximately thirty fold larger than that of carbon dioxide (CO2) [1][2][3]. Therefore, it is a
  • challenging mission to eliminate CH4 from the atmosphere. Conventionally, CH4 activation is carried out at high temperatures (>650 °C) via thermal methane conversion to value-added products. However, combustion of CH4 for energy production usually generates great amounts of carbon dioxide as well as coke
  • handling [12][13][14]. Photocatalytic metal oxide semiconductor materials have been utilized for converting solar energy into valuable chemical energy in the field of CH4 conversion [15][16][17]. Methane oxidation presents a particularly promising strategy. The primary objective is to convert methane into
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Published 02 Sep 2024

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

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  • with respect to the Dirac point, the center of the Dirac cones [2]. The location of the Fermi level is a measure of the work function with respect to a different energy reference, the vacuum energy. This position can be tuned by gating [3] or by doping, for example, n-doping for graphene on SiC [4][5
  • 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
  • (f0 = 292 kHz, cL = 41 N/m) were used for imaging in the frequency modulation (FM) mode operated by a Nanonis electronic system. The tips were cleaned by sputtering (Ar pressure 5 × 10−3 Pa, energy 1 keV, 15 min) and annealing up to 375 K for 1–5 h (pressure below 1 × 10−7 Pa) prior to measurement
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Published 29 Aug 2024

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

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  • primary electron energy and about 0.5 nA beam current. Rectangular patterns of 10 × 10 µm2 were scanned in an inward spiraling beam path with a 3 nm point-to-point pitch, a dwell time of 1 μs per point, and different numbers of passes using the Xenos Patterning software. A typical workflow involved the
  • in a field-emission Hitachi S-4800 SEM. The chemical composition of the deposits was determined using energy-dispersive X-ray (EDX) spectroscopy using a Hitachi S-4800 SEM equipped with an EDAX Genesis 4000 detector and a Tescan Mira dual-beam instrument with an EDAX EDX system. To prove for
  • or Hhfac, removing most of the ligand elements. A second important factor here could be the thermal energy input from the elevated stage temperature of 60 °C, which increases the mobility of the formed silver atoms and clusters in the carbonaceous matrix. Finally, collisional momentum transfer from
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Published 26 Aug 2024

Signal generation in dynamic interferometric displacement detection

  • Knarik Khachatryan,
  • Simon Anter,
  • Michael Reichling and
  • Alexander von Schmidsfeld

Beilstein J. Nanotechnol. 2024, 15, 1070–1076, doi:10.3762/bjnano.15.87

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  • transformed into where the transmissivity Tf is substituted by 1 − Rf, representing the law of energy conservation. A sketch of the intensity measured at the detector of the Michelson-type interferometer IM as a function of d is shown in the right part of Figure 1, where the distance dependence Sloss(2d) has
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Published 20 Aug 2024

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

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  • Sree Satya Bharati Moram Chandu Byram Venugopal Rao Soma Advanced Centre for Research in High Energy Materials (ACRHEM), DRDO Industry Academia - Centre of Excellence (DIA-COE), University of Hyderabad, Prof. C. R. Rao Road, Hyderabad 500046, Telangana, India Department of Physics, Indian
  • 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
  • . Ablation experiments were performed at a pulse energy of 12 mJ with the corresponding laser fluence of ≈30 mJ/cm2. The moving target was irradiated using a separation of 50 μm between two adjacent lines at a translation speed of 1 mm/s along both directions. The total laser-processing area on the target
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Published 19 Aug 2024

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

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  • another (inter-layer transport) and is the source of the large anisotropy typically displayed between in-plane and out-of-plane carrier mobilities [42]. Carrier injection is usually determined by energy band alignment and interface transparency, and it is limited by the number of available conduction
  • can reach 550 W·m−1·K−1 after sintering at high pressure [73]. Nevertheless, surface defects and the granular shape of the NDs represent boundaries for phonon transport reducing the thermal energy propagation [74]. Furthermore, the thermal conductivity of NDs increases with the increment of
  • which the deposition occurs. During electron beam evaporation, an electron beam is used to vaporize the target material, while during sputtering, a high-energy ion beam is used to bombard the target. In both cases, atoms are ejected from the target and subsequently condense onto the substrate. The
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Review
Published 16 Aug 2024

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

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  • , it was recently published that globular particles with regularly spaced green fluorescent protein (GFP) and a diameter of 40 nm could induce membrane curvature and be internalized when binding to glycosylphosphatidyl-anchored GFP nanobodies [19]. Vesicle formation was energy dependent and dynamin
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Perspective
Published 12 Aug 2024

Can 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

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  • 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
  • employed particle swarm optimization (PSO) with CALYPSO code [20] interfaced with ABACUS code [21] to predict the neutral cluster of calcium (2–20) and local geometry optimization, respectively. The acquired structures were analyzed to determine among the low-energy isomers after running the calculation
  • ONCV-type multi-projector pseudopotentials for the description of the core ions, which is used in our calculation as provided by the SG15 library [23]. We have therefore set the energy cutoff as 100 Ry for better accuracy. The double-ζ plus polarization (DZP) basis set was used in ABACUS calculations
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Published 08 Aug 2024

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

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  • , from medicine and engineering to the environment and energy. Because of their small size, nanoparticles (NPs) have only been discovered relatively recently, although they have been present in the environment throughout earth’s and human history, emerging from various sources including biological
  • molecular dynamics [44]. The strong decrease of the melting point of small Au NPs compared to bulk Au was quantified by Qiao et al. [45]. Nayebi and Zaminpayma [46] as well as Shim et al. [47] studied the crystallization of liquid Au NPs. The dependence of the surface energy of gold NPs on their size and
  • their energy interactions. The morphological changes in the NPs are measured using both atomic parameters, such as the coordination number and the Berry parameter, and cluster parameters, such as the X-ray powder diffraction pattern and the asphericity parameter. Furthermore, we extract qualitative
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Published 07 Aug 2024
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