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Search for "orbital" in Full Text gives 253 result(s) in Beilstein Journal of Nanotechnology. Showing first 200.

Modeling magnetic properties of cobalt nanofilms used as a component of spin hybrid superconductor–ferromagnetic structures

  • Aleksey Fedotov,
  • Olesya Severyukhina,
  • Anastasia Salomatina and
  • Anatolie Sidorenko

Beilstein J. Nanotechnol. 2025, 16, 1557–1566, doi:10.3762/bjnano.16.110

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  • the atom, which was calculated as a vector sum of the spins of individual electrons included in its structure and their orbital moments. The mathematical model of atomic displacement and changes in their magnetic moments is based on the Langevin [21] and Landau–Lifshitz–Hilbert [22][23] equations
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Published 08 Sep 2025

The role of biochar in combating microplastic pollution: a bibliometric analysis in environmental contexts

  • Tuan Minh Truong Dang,
  • Thao Thu Thi Huynh,
  • Guo-Ping Chang-Chien and
  • Ha Manh Bui

Beilstein J. Nanotechnol. 2025, 16, 1401–1416, doi:10.3762/bjnano.16.102

Graphical Abstract
  • , charge distribution, and bonding orbital characteristics [37]. Feedstocks and preparation conditions for biochar are listed in Table S1, Supporting Information File 1. Biochar derived from palm kernel shells and coconut shells showed lower carbon content than the corresponding raw material [47]. The O/C
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Published 21 Aug 2025

Automated collection and categorisation of STM images and STS spectra with and without machine learning

  • Dylan Stewart Barker and
  • Adam Sweetman

Beilstein J. Nanotechnol. 2025, 16, 1367–1379, doi:10.3762/bjnano.16.99

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  • peaks in conductance correspond to the lowest unoccupied molecular orbital (LUMO) and highest occupied molecular orbital (HOMO), respectively. The cited work, however, was carried out on the Ag(111) surface, as opposed to Au(111) used here, which could explain the slight shift in the position of the
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Published 18 Aug 2025

Electronic and optical properties of chloropicrin adsorbed ZnS nanotubes: first principle analysis

  • Prakash Yadav,
  • Boddepalli SanthiBhushan and
  • Anurag Srivastava

Beilstein J. Nanotechnol. 2025, 16, 1184–1196, doi:10.3762/bjnano.16.87

Graphical Abstract
  • orbitals of Zn and the p orbitals of S. Based on Koopman’s theorem [59][60] the highest-occupied molecular orbital energy (HOMO) of the target molecule was employed to estimate the ionization potential (IP). In contrast, the lowest-unoccupied molecular orbital energy (LUMO) correlates with electron
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Published 25 Jul 2025

Soft materials nanoarchitectonics: liquid crystals, polymers, gels, biomaterials, and others

  • Katsuhiko Ariga

Beilstein J. Nanotechnol. 2025, 16, 1025–1067, doi:10.3762/bjnano.16.77

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Published 04 Jul 2025

Morphology and properties of pyrite nanoparticles obtained by pulsed laser ablation in liquid and thin films for photodetection

  • Akshana Parameswaran Sreekala,
  • Bindu Krishnan,
  • Rene Fabian Cienfuegos Pelaes,
  • David Avellaneda Avellaneda,
  • Josué Amílcar Aguilar-Martínez and
  • Sadasivan Shaji

Beilstein J. Nanotechnol. 2025, 16, 785–805, doi:10.3762/bjnano.16.60

Graphical Abstract
  • orbital of S2− in FeS [49]. The bulk core level of S bound as a disulfide group (S22−) in iron pyrite, S 2p3/2b and S 2p1/2b, respectively, was centered around 162 and 164 eV. To form S–S dimers, each S atom forms a tetrahedrally coordinated bond with three Fe2+ and one other S atom [50][51][52]. The
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Published 03 Jun 2025

Quantification of lead through rod-shaped silver-doped zinc oxide nanoparticles using an electrochemical approach

  • Ravinder Lamba,
  • Gaurav Bhanjana,
  • Neeraj Dilbaghi,
  • Vivek Gupta and
  • Sandeep Kumar

Beilstein J. Nanotechnol. 2025, 16, 422–434, doi:10.3762/bjnano.16.33

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  • particularly well-suited for ZnO doping because of its notable characteristics, including strong conductivity, solubility, favorable ionic size, and low orbital energy. These features contribute to the improvement of optical and electrical characteristics of ZnO. The incorporation of silver boosts the mobility
  • peaks of the curve were attributed to the elements silver, zinc, oxygen, and carbon, whereas no peaks corresponding to other elements were observed. Figure 7b represents the coupled state of the 3d orbital of silver. The peaks at 371.2 and 365.3 eV correspond to Ag 3d3/2 and Ag 3d5/2, respectively, and
  • . The 23 eV gap between two binding energies suggests that the Zn element is in a +2 oxidation state. The 1s orbital spectra of oxygen in Ag–ZnO samples are shown in Figure 7c, revealing a peak with a binding energy of 528 eV. The oxygen peak can be resolved into two distinct peaks, which indicates two
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Published 26 Mar 2025

Size control of nanoparticles synthesized by pulsed laser ablation in liquids using donut-shaped beams

  • Abdel Rahman Altakroury,
  • Oleksandr Gatsa,
  • Farbod Riahi,
  • Zongwen Fu,
  • Miroslava Flimelová,
  • Andrei Samokhvalov,
  • Stephan Barcikowski,
  • Carlos Doñate-Buendía,
  • Alexander V. Bulgakov and
  • Bilal Gökce

Beilstein J. Nanotechnol. 2025, 16, 407–417, doi:10.3762/bjnano.16.31

Graphical Abstract
  • cases, the spatial profile of the laser beam employed was Gaussian. Here we propose to apply a novel approach of spatial beam shaping to modify the NP size distribution obtained by PLAL using a donut-shaped spatial beam profile. Donut-shaped laser beams, with and without orbital angular momentum, have
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Published 25 Mar 2025

Pulsed laser in liquid grafting of gold nanoparticle–carbon support composites

  • Madeleine K. Wilsey,
  • Teona Taseska,
  • Qishen Lyu,
  • Connor P. Cox and
  • Astrid M. Müller

Beilstein J. Nanotechnol. 2025, 16, 349–361, doi:10.3762/bjnano.16.26

Graphical Abstract
  • treatment that enabled the embedding of gold atoms. Gold was additionally present in XPS data of the pulsed laser-grafted gold nanoparticle–carbon fiber paper composites (Figure 4B). High-resolution Au 4f data were fitted using a Gaussian–Lorentzian doublet with an orbital splitting of (3.5 ± 0.14) eV of Au
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Published 07 Mar 2025

Recent advances in photothermal nanomaterials for ophthalmic applications

  • Jiayuan Zhuang,
  • Linhui Jia,
  • Chenghao Li,
  • Rui Yang,
  • Jiapeng Wang,
  • Wen-an Wang,
  • Heng Zhou and
  • Xiangxia Luo

Beilstein J. Nanotechnol. 2025, 16, 195–215, doi:10.3762/bjnano.16.16

Graphical Abstract
  • photons aligns with the intramolecular electron orbital transition (π→π*) [55], resulting in electrons being excited from their ground state to higher energy orbitals [56]. As these excited electrons relax back to their ground state, they induce vibrations in the molecular lattice, which in turn release
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Published 17 Feb 2025

Liver-targeting iron oxide nanoparticles and their complexes with plant extracts for biocompatibility

  • Shushanik A. Kazaryan,
  • Seda A. Oganian,
  • Gayane S. Vardanyan,
  • Anatolie S. Sidorenko and
  • Ashkhen A. Hovhannisyan

Beilstein J. Nanotechnol. 2024, 15, 1593–1602, doi:10.3762/bjnano.15.125

Graphical Abstract
  • an orbital shaker (60–70 rpm), the mixture was centrifuged for 15 min at 3000 rpm (Jouan GR412, France) [50]. HPLC analysis of plant extracts To determine the major polyphenols, HPLC was employed using a Waters Alliance 2695 chromatograph with a spectrophotometric diode array detector, as well as
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Published 11 Dec 2024

The round-robin approach applied to nanoinformatics: consensus prediction of nanomaterials zeta potential

  • Dimitra-Danai Varsou,
  • Arkaprava Banerjee,
  • Joyita Roy,
  • Kunal Roy,
  • Giannis Savvas,
  • Haralambos Sarimveis,
  • Ewelina Wyrzykowska,
  • Mateusz Balicki,
  • Tomasz Puzyn,
  • Georgia Melagraki,
  • Iseult Lynch and
  • Antreas Afantitis

Beilstein J. Nanotechnol. 2024, 15, 1536–1553, doi:10.3762/bjnano.15.121

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  • orbital per metal atom of 15 metal oxide NPs. Toropov et al. [31] developed, for a set of 15 metal and metal oxide NPs, a QFPR model considering both the NPs’ molecular structure and the experimental conditions, encoded in quasi-SMILES. Furthermore, research has explored the computational assessment of
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Published 29 Nov 2024

Strain-induced bandgap engineering in 2D ψ-graphene materials: a first-principles study

  • Kamal Kumar,
  • Nora H. de Leeuw,
  • Jost Adam and
  • Abhishek Kumar Mishra

Beilstein J. Nanotechnol. 2024, 15, 1440–1452, doi:10.3762/bjnano.15.116

Graphical Abstract
  • , we performed EBS and density of states (DOS) calculations (Figure 1) alongside projected orbital calculations of the different atoms to understand their contributions to the electronic states. Our calculations reveal no gap between the energy bands in both ψ-graphene and ψ-graphone (Figure 1a,b
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Published 20 Nov 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

Graphical Abstract
  • 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
  • , carbonyl, and carboxy terminal groups are active sites to interact with DNA or amino acids. The molecular orbital scheme of this molecule is shown in Supporting Information File 1, Figure S2, together with its molecular electrostatic potential (ESP). In the case of doxorubicin, from frontier molecular
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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

Graphical Abstract
  • ) and the Kubo–Greenwood formalisms [84] as described in the Synopsys-ATK [85]. A double zeta-polarized (DZDP) basis set has been used with a localized pseudo atomic orbital to calculate optical properties and characterize the valence electrons of the constituent atoms. To maintain high accuracy, a
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Published 11 Sep 2024

Green synthesis of biomass-derived carbon quantum dots for photocatalytic degradation of methylene blue

  • Dalia Chávez-García,
  • Mario Guzman,
  • Viridiana Sanchez and
  • Rubén D. Cadena-Nava

Beilstein J. Nanotechnol. 2024, 15, 755–766, doi:10.3762/bjnano.15.63

Graphical Abstract
  • CDs with upconversion luminescence. The theoretical framework proposed for upconversion photoluminescence centers on the concept of quantum confinement effect (QCE). In this scenario, electrons migrate from the lowest unoccupied molecular orbital (LUMO) to the highest occupied molecular orbital (HOMO
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Published 25 Jun 2024

Cholesterol nanoarchaeosomes for alendronate targeted delivery as an anti-endothelial dysfunction agent

  • Horacio Emanuel Jerez,
  • Yamila Roxana Simioni,
  • Kajal Ghosal,
  • Maria Jose Morilla and
  • Eder Lilia Romero

Beilstein J. Nanotechnol. 2024, 15, 517–534, doi:10.3762/bjnano.15.46

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  • PBS and incubated for 24 h in RPMI medium with 5% SFB. Then 5 μL of 5 mg/mL MTT solution was added to each well. After 4 h of incubation, 90 μL of DMSO and 60 μL of SDS lysis solution (0.3 g/mL SDS pH 1.7) were added to each well and shaken in an orbital shaker at 120 rpm in the darkness for 15 min
  • incubated with nanovesicles as stated before. After that, supernatants were discarded, and cells were washed once with 100 µL PBS and incubated with fresh medium for 30 min at RT. Then, one volume of CellTiter-Glo® reactive was added to cell media in each well, stirred for 2 min in an orbital shaker and
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Published 13 May 2024

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

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  • ligands. This involves electron donation from the olefin π bond to an empty d (or p) orbital of the metal. A filled d orbital backdonates its electrons into the empty π* orbital of the olefin. As neutral 2-electron donor species, olefins are expected to be labile ligands and, thus, to dissociate readily
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Published 08 May 2024

CdSe/ZnS quantum dots as a booster in the active layer of distributed ternary organic photovoltaics

  • Gabriela Lewińska,
  • Piotr Jeleń,
  • Zofia Kucia,
  • Maciej Sitarz,
  • Łukasz Walczak,
  • Bartłomiej Szafraniak,
  • Jerzy Sanetra and
  • Konstanty W. Marszalek

Beilstein J. Nanotechnol. 2024, 15, 144–156, doi:10.3762/bjnano.15.14

Graphical Abstract
  • moves from the donor to the acceptor and occupies the acceptor’s least occupied orbital. As a consequence of this energy transfer, the donor returns from an excited state to its ground state, while the acceptor remains in its ground state due to its higher electronegativity. This absence of excited
  • diagram of a potential solar cell with aluminum and indium tin oxide (ITO) electrodes is presented in Figure 10. The HOMO was determined using the UPS spectrum of the valence bands for all samples. The lowest unoccupied molecular orbital (LUMO) was determined by subtracting the energy gap from the HOMO
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Published 02 Feb 2024

Properties of tin oxide films grown by atomic layer deposition from tin tetraiodide and ozone

  • Kristjan Kalam,
  • Peeter Ritslaid,
  • Tanel Käämbre,
  • Aile Tamm and
  • Kaupo Kukli

Beilstein J. Nanotechnol. 2023, 14, 1085–1092, doi:10.3762/bjnano.14.89

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  • eV binding energy, whereas the peak at 5 eV is not as dominant [28][29][35]. X-ray absorption spectra (Figure 11) were additionally recorded to possibly detect any differences between the samples. The Sn 3d XAS band is constituted by transitions from the 3d core orbital to the unoccupied p and f
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Published 13 Nov 2023

Fragmentation of metal(II) bis(acetylacetonate) complexes induced by slow electrons

  • Janina Kopyra and
  • Hassan Abdoul-Carime

Beilstein J. Nanotechnol. 2023, 14, 980–987, doi:10.3762/bjnano.14.81

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  • trapped into a usually unfilled molecular valence orbital (i.e., shape resonance) [20]. Such a process usually arises typically at electron energies below 4 eV. The molecular orbitals into which the excess electron may be trapped are reported in [15][16][17][18][19] for the investigated organometallic
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Published 26 Sep 2023

Current-induced mechanical torque in chiral molecular rotors

  • Richard Korytár and
  • Ferdinand Evers

Beilstein J. Nanotechnol. 2023, 14, 711–721, doi:10.3762/bjnano.14.57

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  • ) Electrons carry spin angular momentum, which couples with the orbital momentum by spin–orbit interaction. Thus, reflection accompanied by a spin flip can induce angular momentum transfer. Conclusion We have investigated the classical dynamics of a molecular rotor under a particle current. The molecule was
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Published 12 Jun 2023

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

  • Sanju Tanwar,
  • Aditi Sharma and
  • Dhirendra Mathur

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

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  • use of graphene and its derivatives is widespread for electrochemical detection since 2D graphene sheets provide numerous electrochemical sites for the detection of target molecules, while electrons in the sp2-hybridized pz orbital have a faster electron transfer rate, which enhances response time and
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Published 09 Jun 2023

Metal-organic framework-based nanomaterials as opto-electrochemical sensors for the detection of antibiotics and hormones: A review

  • Akeem Adeyemi Oladipo,
  • Saba Derakhshan Oskouei and
  • Mustafa Gazi

Beilstein J. Nanotechnol. 2023, 14, 631–673, doi:10.3762/bjnano.14.52

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  • -MOF’s excitation/emission spectrum is thought to be the cause of the inner-filter effect, as shown in Figure 7. The second process was linked to an electron transfer from the L-MOF’s conduction band to the antibiotic’s lowest unoccupied molecular orbital. In a related study, Zhang et al. [43
  • , which allowed the excited electrons to transfer from the fluorophore’s conduction-band orbital to the analyses’ lowest unoccupied molecular orbitals, was thought to be the cause of the PET-induced quenching. As can be seen in Figure 9, the antibiotics have substantially lower LUMO energy levels than the
  • electrical properties. Because of the typically insulating properties of the organic linkers and low levels of π–π-orbital conjugation, significant electrical conductivity is uncommon in MOFs. Even though MOFs’ electronic characteristics have not received much attention, their potential as electrically
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Published 01 Jun 2023

Titania nanoparticles for photocatalytic degradation of ethanol under simulated solar light

  • Evghenii Goncearenco,
  • Iuliana P. Morjan,
  • Claudiu Teodor Fleaca,
  • Florian Dumitrache,
  • Elena Dutu,
  • Monica Scarisoreanu,
  • Valentin Serban Teodorescu,
  • Alexandra Sandulescu,
  • Crina Anastasescu and
  • Ioan Balint

Beilstein J. Nanotechnol. 2023, 14, 616–630, doi:10.3762/bjnano.14.51

Graphical Abstract
  • oxidized carbon forms C–O–C/C–OH (286.1 eV) and O–C–O (289 eV), which probably formed during the synthesis [42]. No C 1s peak at ca. 281 eV (Ti–C bond) was observed, suggesting that carbon does not modify the TiO2 phase [43]. Figure 4c shows the Ti 2p peaks, where the Ti4+ 2p3/2 and Ti4+ 2p1/2 spin–orbital
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Published 22 May 2023
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