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

• 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

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

• ) 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

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

• 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

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

• 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

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

• 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

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

• 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

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

• 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

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

• 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

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

• ) 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

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

• 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

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

• -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

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

• 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

Molecular nanoarchitectonics: unification of nanotechnology and molecular/materials science

• Katsuhiko Ariga

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

• intermediates, and the final product were identified in situ by differential conductance imaging using a CO-modified tip. The bias voltage was set above the lowest unoccupied molecular orbital energy and the probe was placed over the C–Br bond, which was then broken. After the reaction, a dip appeared on the

Bismuth-based nanostructured photocatalysts for the remediation of antibiotics and organic dyes

• Akeem Adeyemi Oladipo and
• Faisal Suleiman Mustafa

Beilstein J. Nanotechnol. 2023, 14, 291–321, doi:10.3762/bjnano.14.26

• orbitals, as opposed to the valence band of TiO2, which is made up entirely of O 2p orbitals. The mobility of the photogenerated charge carriers is increased by the well-dispersed Bi 6s orbital. Due to their distinctive structure, Bi-based photocatalysts exhibit a steeper absorption edge in the visible

• . From an optoelectronic structure standpoint, the majority of bismuth-based photocatalysts have a bandgap below 3.0 eV, which qualifies them for use in visible light. The hybridisation of the O 2p orbital and the 6s orbital in Bi is thought to be the cause of the narrow bandgap [82]. The valence band

Upper critical magnetic field in NbRe and NbReN micrometric strips

• Zahra Makhdoumi Kakhaki,
• Antonio Leo,
• Federico Chianese,
• Loredana Parlato,
• Giovanni Piero Pepe,
• Angela Nigro,
• Carla Cirillo and
• Carmine Attanasio

Beilstein J. Nanotechnol. 2023, 14, 45–51, doi:10.3762/bjnano.14.5

• NbReN films patterned in micrometric strips. The experimental data are studied within the Werthamer–Helfand–Hohenberg theory, which considers both orbital and Zeeman pair breaking. The analysis of the results shows different behavior for the two materials with a Pauli contribution relevant only in the

• case of NbReN. Keywords: non-centrosymmetric superconductors; Pauli and orbital contribution; upper critical fields; Werthamer–Helfand–Hohenberg theory; Introduction Superconducting films of NbRe and NbReN have recently received great attention in the field of low-temperature electronics as suitable

• superconductivity and both contribute to the behavior of Hc2(T), namely the orbital and the paramagnetic effect. While the former is due to the Lorentz force acting on electrons of the Cooper pairs with opposite momentum, the latter is related to splitting of the spin-singlet pairs because of the Zeeman effect

Non-stoichiometric magnetite as catalyst for the photocatalytic degradation of phenol and 2,6-dibromo-4-methylphenol – a new approach in water treatment

• Joanna Kisała,
• Anna Tomaszewska and
• Przemysław Kolek

Beilstein J. Nanotechnol. 2022, 13, 1531–1540, doi:10.3762/bjnano.13.126

• conduction band is injected into the unoccupied orbital of halogenated aromatics, resulting in the breaking of carbon–halogen bonds. For the Fe2+ and Fe3+ ions on the octahedral sites, electron transfer between these ions is feasible without substantial excess energy [40]. Therefore, electrons could be

Recent trends in Bi-based nanomaterials: challenges, fabrication, enhancement techniques, and environmental applications

• Vishal Dutta,
• Ankush Chauhan,
• Ritesh Verma,
• C. Gopalkrishnan and
• Van-Huy Nguyen

Beilstein J. Nanotechnol. 2022, 13, 1316–1336, doi:10.3762/bjnano.13.109

• are just van der Waals forces, which are weak [46]. Metal oxides such as TiO2 only have the O 2p orbital in their VB. In contrast , Bi-based oxide materials have an electronic structure in which O 2p and Bi 6s orbitals are paired in the VB. The bandgap of the semiconductor may be reduced to 3.0 eV

• thanks to the significant charge carrier dispersion provided by hybrid orbitals involving the Bi 6s orbital, as seen in Figure 2. Photoinduced electron–hole separation and charge carrier transfer in Bi-based materials are facilitated by a unique layered structure that creates an IEF. A magnetic field is

Recent advances in green carbon dots (2015–2022): synthesis, metal ion sensing, and biological applications

• Aisha Kanwal,
• Naheed Bibi,
• Sajjad Hyder,
• Arif Muhammad,
• Hao Ren,
• Jiangtao Liu and
• Zhongli Lei

Beilstein J. Nanotechnol. 2022, 13, 1068–1107, doi:10.3762/bjnano.13.93

Spindle-like MIL101(Fe) decorated with Bi₂O₃ nanoparticles for enhanced degradation of chlortetracycline under visible-light irradiation

• Chen-chen Hao,
• Fang-yan Chen,
• Kun Bian,
• Yu-bin Tang and
• Wei-long Shi

Beilstein J. Nanotechnol. 2022, 13, 1038–1050, doi:10.3762/bjnano.13.91

• . Figure 9a shows the VB-XPS spectra of Bi2O3 and MIL101(Fe). As seen in Figure 9a, the valence band potential (EVB) of Bi2O3 and the highest occupied molecular orbital (HOMO) potential of MIL101(Fe) are 3.12 and 1.92 eV, respectively. According to the equation: Eg = EVB − ECB, the conduction band

• potential (ECB) of Bi2O3 and the lowest unoccupied molecular orbital (LUMO) potential of MIL101(Fe) are calculated as 0.34 and −0.83 eV, respectively. The energy band position of Bi2O3 and MIL101(Fe) are shown in Figure 9b. According to Figure 9b, ECB and EVB of Bi2O3 are more positive than the LUMO and

Theoretical investigations of oxygen vacancy effects in nickel-doped zirconia from ab initio XANES spectroscopy at the oxygen K-edge

• Dick Hartmann Douma,
• Lodvert Tchibota Poaty,
• Alessio Lamperti,
• Stéphane Kenmoe,
• Abdulrafiu Tunde Raji,
• Alberto Debernardi and
• Bernard M’Passi-Mabiala

Beilstein J. Nanotechnol. 2022, 13, 975–985, doi:10.3762/bjnano.13.85

• of the zirconia system due to the variation of the number of electrons in the transition metal d orbital states. In this context, an experimental probe sensitive to the oxidation states of the magnetic ion as well as the local environment specific to a probed atom will be vital. Thus, X-ray

• absorption spectrum near the ionization threshold of core electrons with orbital momentum l belonging to the absorbing atom [29]. It is sensitive to the electronic structure of the absorbing atom, since its intensity is nearly proportional to the density of the unoccupied states whose symmetry verifies the

• calculation, the initial state is a core 1s orbital calculated from an isolated absorbing atom in the absence of a core hole, while the final state is obtained self-consistently through the solution of the KS equations for the whole system while including the core hole effects in the pseudopotential of the

Self-assembly of C₆₀ on a ZnTPP/Fe(001)–p(1 × 1)O substrate: observation of a quasi-freestanding C₆₀ monolayer

• Guglielmo Albani,
• Michele Capra,
• Alessandro Lodesani,
• Alberto Calloni,
• Gianlorenzo Bussetti,
• Marco Finazzi,
• Franco Ciccacci,
• Alberto Brambilla,
• Lamberto Duò and
• Andrea Picone

Beilstein J. Nanotechnol. 2022, 13, 857–864, doi:10.3762/bjnano.13.76

• measurements reveal a negligible charge transfer at the C60/ZnTPP interface. Finally, the difference between the energy of the lowest unoccupied molecular orbital (LUMO) and that of the highest occupied molecular orbital (HOMO) measured on C60 is about 3.75 eV, a value remarkably higher than those found in

Temperature and chemical effects on the interfacial energy between a Ga–In–Sn eutectic liquid alloy and nanoscopic asperities

• Yujin Han,
• Pierre-Marie Thebault,
• Corentin Audes,
• Xuelin Wang,
• Haiwoong Park,
• Jian-Zhong Jiang and
• Arnaud Caron

Beilstein J. Nanotechnol. 2022, 13, 817–827, doi:10.3762/bjnano.13.72

• , after heating, the oxygen concentration at the surface of the Ga–In–Sn eutectic liquid slightly decreased. Note that the 1s orbital of oxygen indicates the presence of carbonate groups at the surface of the Ga–In–Sn eutectic melt. Similarly, and not shown here, we observed a signal corresponding to the

• 1s orbital of carbon. We attribute these contributions (CO32−, C–C/C–H, and C–O) to contamination from the ambient. As mentioned above, we performed the XPS measurements on these liquid samples without prior Ar+-ion sputtering or further heating inside the vacuum chamber of the XPS instrument. Given

Experimental and theoretical study of field-dependent spin splitting at ferromagnetic insulator–superconductor interfaces

• Peter Machon,
• Michael J. Wolf,
• Detlef Beckmann and
• Wolfgang Belzig

Beilstein J. Nanotechnol. 2022, 13, 682–688, doi:10.3762/bjnano.13.60

• orbital depairing in the fits, with an orbital depairing parameter [44] for a thin film in an in-plane field. From known sample parameters we estimate Bc,orb ≈ 2 T and ε’ ≈ 70, which leaves us with Δ and δφ as free parameters. The fits give a good account of the observed spin splitting. The spin mixing

Revealing local structural properties of an atomically thin MoSe₂ surface using optical microscopy

• Lin Pan,
• Peng Miao,
• Anke Horneber,
• Alfred J. Meixner,
• Pierre-Michel Adam and
• Dai Zhang

Beilstein J. Nanotechnol. 2022, 13, 572–581, doi:10.3762/bjnano.13.49

• deposited on a MoS2 crystal surface. Using near-edge X-ray absorption (NEXAFS), it was observed a strong dichroism in FePc thin films thicker than 4.5 nm. The strongest intensity of the N 1s→π* orbital transition at grazing incidence implies that the molecules are predominantly flat-lying with respect to

Zinc oxide nanostructures for fluorescence and Raman signal enhancement: a review

• Ioana Marica,
• Fran Nekvapil,
• Maria Ștefan,
• Cosmin Farcău and
• Alexandra Falamaș

Beilstein J. Nanotechnol. 2022, 13, 472–490, doi:10.3762/bjnano.13.40

• chemical enhancement owing to the interaction between semiconductor and/or noble metals with the analytes [7][35]. The chemical enhancement is related to the photoinduced charge transfer effect that takes place under the light excitation when the highest occupied molecular orbital (HOMO) and lowest

• unoccupied molecular orbital level (LUMO) of the analyte molecules match the conduction band (CB) and valence band (VB) of the semiconductor. The EM effect can be amplified by shifting the LSPR peak to the near infrared (NIR) or visible spectral region by doping the semiconductor and, thus, increasing the