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

• -aims code [24]. For the G0W0 calculations in the FHI-aims code, the NAO basis sets are employed with PBE functional to relax the structural geometry using the tier 4 and “tight” settings, providing a better description of IPs and HOMO–LUMO gaps of the molecules and clusters. In addition, the G0W0

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

• Analysis by Particle Swarm Optimization”). It has been used previously by many researchers in discovering new materials [15][16]. In addition to the ground state properties, electronic properties such as ionization energies (IEs) and HOMO–LUMO gaps are also important, as they determine the physical

• gradient approximation (GGA) to optimize the results and to obtain the ground state structures and the isomers of neutral Zn clusters. Furthermore, we have performed G0W0 calculations using the FHI-aims all-electron code to study electronic properties such as IPs, electron affinities (EAs), and HOMO–LUMO

• trend, which follows the behavior of metallic bandgaps. One exception is the zinc dimer, for which our bandgap from calculations is relatively high, which may be attributed to the van der Waals forces. The HOMO–LUMO gap trend shows that, at larger sizes, the behavior of the cluster becomes close to

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

• accessible states of the metal ions in the framework versus the HOMO–LUMO gap of the organic ligand(s), all have an impact on the emission that results from MOFs. Metal-based luminescence: The incorporation of lanthanide elements into the MOF structure results in the most frequent occurrence of metal-based

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

• to C 2p electrons [56]. Therefore, it is present with only slight modifications both in ZnTPP/Fe(001)–p(1 × 1)O and C60/ZnTPP/Fe(001)–p(1 × 1)O samples. In order to determine the HOMO–LUMO gap of the C60 film, STS measurements have been acquired for both negative and positive bias to investigate the

• isolated C60 (in the gas phase) is about Es = 4.95 eV [57], considerably higher than γ. This discrepancy is given by the fact that the ionization potential (electron affinity) is not simply the difference between the vacuum level and the HOMO (LUMO) energies of C60 at equilibrium, because an extra energy

• promotes the surface diffusion of C60 and the growth of a crystalline film at room temperature. The large HOMO–LUMO gap and the negligible charge transfer at the interface indicate that C60 is electronically decoupled from the substrate. The C60/ZnTPP/Fe(001)–p(1 × 1)O multilayer represents a paradigmatic

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

• , represented by the blue arrow, occurs from the valence band of the MoSe2 monolayer to the HOMO of the CuPc molecule. Left side: the red arrow denotes the HOMO–LUMO transition in CuPc excited by a 636 nm laser. The yellow arrow indicates the Raman scattering process. Right side: the absorption process in the

Identifying diverse metal oxide nanomaterials with lethal effects on embryonic zebrafish using machine learning

• Richard Liam Marchese Robinson,
• Haralambos Sarimveis,
• Philip Doganis,
• Xiaodong Jia,
• Marianna Kotzabasaki,
• Christiana Gousiadou,
• Stacey Lynn Harper and
• Terry Wilkins

Beilstein J. Nanotechnol. 2021, 12, 1297–1325, doi:10.3762/bjnano.12.97

The influence of an interfacial hBN layer on the fluorescence of an organic molecule

• Christine Brülke,
• Oliver Bauer and
• Moritz M. Sokolowski

Beilstein J. Nanotechnol. 2020, 11, 1663–1684, doi:10.3762/bjnano.11.149

• system of this work, namely, 3,4,9,10-perylene tetracarboxylic dianhydride (PTCDA) on a layer of hBN on Cu(111). Here, we consider an S1 excitation which involves mainly a HOMO/LUMO (highest occupied and lowest unoccupied molecular orbital) electronic excitation. Rapid CT leads to a delocalization of the

PTCDA adsorption on CaF₂ thin films

• Philipp Rahe

Beilstein J. Nanotechnol. 2020, 11, 1615–1622, doi:10.3762/bjnano.11.144

• ) of the electron density difference Δρ included. (e–h) Isosurfaces of the molecular orbitals HOMO, LUMO, LUMO+1 and LUMO+2 of the PTCDA/CaF2(111) system. Acknowledgements The author is most thankful to Philip Moriarty (University of Nottingham, UK) for supporting the experimental work and for most

Self-assembly and spectroscopic fingerprints of photoactive pyrenyl tectons on hBN/Cu(111)

• Domenik M. Zimmermann,
• Knud Seufert,
• Luka Ðorđević,
• Tobias Hoh,
• Sushobhan Joshi,
• Tomas Marangoni,
• Davide Bonifazi and
• Willi Auwärter

Beilstein J. Nanotechnol. 2020, 11, 1470–1483, doi:10.3762/bjnano.11.130

• that governed the shrinking of the HOMO–LUMO gap upon the derivatization with pyridin-4-ylethynyl groups. The picture of the orbital interactions was similar in the di- and tetrapyrenyl derivatives, with the HOMO–LUMO gap being influenced mostly by the number of substituents. The molecular gap of the

• (positive sample bias) spectral regions. Tentatively, the characteristic signatures were assigned to the HOMO, LUMO, and LUMO+1. The colored bars in Figure 5 highlight the energy positions of these frontier orbitals (determined as the bias voltage at the half maximum of the MO leading edge). The observation

• of well-defined, narrow molecular resonances and large HOMO–LUMO gaps evidenced a reduction of the electronic molecule–support interactions by the hBN spacer layer, as previously reported for adsorbates on hBN/Cu(111) [28][35][36][37][38] and other hBN/metal supports [18][19][20][79][80]. The dI/dV

Hybridization vs decoupling: influence of an h-BN interlayer on the physical properties of a lander-type molecule on Ni(111)

• Maximilian Schaal,
• Takumi Aihara,
• Marco Gruenewald,
• Felix Otto,
• Jari Domke,
• Roman Forker,
• Hiroyuki Yoshida and
• Torsten Fritz

Beilstein J. Nanotechnol. 2020, 11, 1168–1177, doi:10.3762/bjnano.11.101

• with the bands of the metal substrate, which results in changes of the intrinsic optical and electronic properties of the adsorbed molecule. This process is referred to as hybridization, which may be accompanied by the reduction of the HOMO–LUMO gap, the change of the energy-level alignment, and even

Scanning tunneling microscopy and spectroscopy of rubrene on clean and graphene-covered metal surfaces

• Karl Rothe,
• Alexander Mehler,
• Nicolas Néel and
• Jörg Kröger

Beilstein J. Nanotechnol. 2020, 11, 1157–1167, doi:10.3762/bjnano.11.100

• signature up to 2 V. Both spectra do not exhibit a clear-cut gap region, i.e., a bias voltage range with nearly vanishing dI/dV signal. These observations reflect the strong hybridization of C42H28 with the Pt(111) surface and hamper the meaningful determination of a HOMO–LUMO gap width. Moreover, the

• lifetime of electrons injected into the LUMO [39]. Due to the absence of peaked orbital signatures a HOMO–LUMO gap width is hard to estimate. In a previous report, constant-current dI/dV data were presented for C42H28 on Au(111) and a HOMO–LUMO gap exceeding 3 eV was extracted [25]. A direct comparison to

• vibronic subbands of the molecular resonances we remark that the HOMO–LUMO gap width defined as the difference between LUMO and HOMO energy varies between approx. 1.6 eV and approx. 1.8 eV, depending on the individual molecule. The approx. 0.2 eV variation of the gap width is due to changes in the LUMO

Monolayers of MoS₂ on Ag(111) as decoupling layers for organic molecules: resolution of electronic and vibronic states of TCNQ

• Asieh Yousofnejad,
• Gaël Reecht,
• Nils Krane,
• Christian Lotze and
• Katharina J. Franke

Beilstein J. Nanotechnol. 2020, 11, 1062–1071, doi:10.3762/bjnano.11.91

• package [50]. The isodensity contour plots of the highest occupied molecular orbital (HOMO) and some of the lowest unoccupied orbitals are shown in Figure 5e, right panel. The HOMO/LUMO can be unambiguously distinguished by the absence/presence of a nodal plane at the center of the quinone backbone. For

• tunneling matrix element of the HOMO at the center of the molecule. This assignment may be enforced by the coincidence of the observed molecular energy gap of TCNQ with the DFT-derived gap. However, DFT is known to underestimate HOMO–LUMO gaps. Although this effect may be compensated by the screening

Interfacial charge transfer processes in 2D and 3D semiconducting hybrid perovskites: azobenzene as photoswitchable ligand

• Nicole Fillafer,
• Tobias Seewald,
• Lukas Schmidt-Mende and
• Sebastian Polarz

Beilstein J. Nanotechnol. 2020, 11, 466–479, doi:10.3762/bjnano.11.38

• responsible for the photoswitching from trans- to cis-conformation [42]. In this region the trans-azobenzene shows a much stronger absorption than the cis-azobenzene. The S0→S1 transition (HOMO–LUMO) is a symmetry-forbidden n→π* transition and therefore shows a much weaker absorption than S0→S2. The

Graphynes: an alternative lightweight solution for shock protection

• Kang Xia,
• Haifei Zhan,
• Aimin Ji,
• Jianli Shao,
• Yuantong Gu and
• Zhiyong Li

Beilstein J. Nanotechnol. 2019, 10, 1588–1595, doi:10.3762/bjnano.10.154

• [8]. GY has a non-zero bandgap, which indicates a potential application in next-generation carbon-based semiconductors [9]. In addition, the properties of GYs are highly tunable through the modification of the topology. For instance, GYs are found to absorb light in the HOMO–LUMO band and the energy

Structural and optical properties of penicillamine-protected gold nanocluster fractions separated by sequential size-selective fractionation

• Xiupei Yang,
• Zhengli Yang,
• Fenglin Tang,
• Jing Xu,
• Maoxue Zhang and
• Martin M. F. Choi

Beilstein J. Nanotechnol. 2019, 10, 955–966, doi:10.3762/bjnano.10.96

• is smaller than 3 nm, the surface plasmon resonance band broadens into the baseline and the absorption spectra show only the characteristic exponential decay curve [40]. For even smaller AuNCs, some molecular features may begin to appear because of the presence of HOMO–LUMO band gaps [41]. The inset

• transition of the HOMO–LUMO bandgap of the subnanometer-sized NCs [42]. For the final precipitated fraction (F90%, Au11 clusters), its UV absorption decays to visible light in an approximately exponential manner with no detectable surface plasmon spectral bands. All the normalized PL spectra for the crude

The effect of translation on the binding energy for transition-metal porphyrines adsorbed on Ag(111) surface

• Luiza Buimaga-Iarinca and
• Cristian Morari

Beilstein J. Nanotechnol. 2019, 10, 706–717, doi:10.3762/bjnano.10.70

• small contributions of the 2s orbitals of nitrogen. The HOMO–LUMO gaps are in agreement with results in literature [68]. They range from 2.0 eV (CoPP, NiPP) over 1.0 eV (FePP) to 0.5 eV (Mn). A semi-quantitative investigation of the charge migration can be done by using the quantity Molecule–surface

Intrinsic ultrasmall nanoscale silicon turns n-/p-type with SiO₂/Si₃N₄-coating

• Dirk König,
• Daniel Hiller,
• Noël Wilck,
• Birger Berghoff,
• Merlin Müller,
• Sangeeta Thakur,
• Giovanni Di Santo,
• Luca Petaccia,
• Joachim Mayer,
• Sean Smith and
• Joachim Knoch

Beilstein J. Nanotechnol. 2018, 9, 2255–2264, doi:10.3762/bjnano.9.210

• SiO2 (Figure 6). Figure 6a shows the DOS around the HOMO–LUMO gap. We determined the location of the densities of all frontier-MOs, ρMO = , within 2 eV from HOMO and LUMO. Frontier-OMOs are located within the NH2-terminated NWire section with a ΔE to corresponding MOs in the OH-terminated NWire section

• show HOMO–LUMO-gap of OH-terminated (NH2-terminated) NWire section. Global HOMO–LUMO gap shown in grey together with Fermi energy EF for entire NWire. Magenta DOS sections are enlarged to show MO locations for (b) frontier-OMOs and (c) frontier-UMOs along with ΔE for exclusive and dominant MO location

Synthesis and characterization of two new TiO₂-containing benzothiazole-based imine composites for organic device applications

• Anna Różycka,
• Agnieszka Iwan,
• Krzysztof Artur Bogdanowicz,
• Michal Filapek,
• Natalia Górska,
• Damian Pociecha,
• Marek Malinowski,
• Patryk Fryń,
• Agnieszka Hreniak,
• Jakub Rysz,
• Paweł Dąbczyński and
• Monika Marzec

Beilstein J. Nanotechnol. 2018, 9, 721–739, doi:10.3762/bjnano.9.67

• ratio (3:0, 3:1, 3:2, 3:3) showed a lower energy gap and HOMO–LUMO energy levels compared to pure TiO2. This implies that TiO2 provides not only a larger surface area for sensitizer adsorption and good electron collection, but also causes a shift of the imine energy levels resulting from intermolecular

• their geometry, type of imine moieties, different ratios and HOMO–LUMO energies. The experimental results confirm the formation of two types of ≥N–Ti bonds in imine:TiO2 composites as an effect of TiO2 interactions with the imine bond in thiazole and azomethine moieties. Results and Discussion Selected

• temperatures of both imines addition of TiO2 to SP2 imine significantly changed the POM texture of imine values of the energy gap and HOMO–LUMO levels of both imines decreased with increasing addition of titanium dioxide TiO2 has an influence on the structural properties of SP1 and SP2 imines the imine:TiO2

Electron interactions with the heteronuclear carbonyl precursor H₂FeRu₃(CO)₁₃ and comparison with HFeCo₃(CO)₁₂: from fundamental gas phase and surface science studies to focused electron beam induced deposition

• Ragesh Kumar T P,
• Paul Weirich,
• Lukas Hrachowina,
• Marc Hanefeld,
• Ragnar Bjornsson,
• Helgi Rafn Hrodmarsson,
• Sven Barth,
• D. Howard Fairbrother,
• Michael Huth and
• Oddur Ingólfsson

Beilstein J. Nanotechnol. 2018, 9, 555–579, doi:10.3762/bjnano.9.53

• the HOMO/LUMO gap of this molecule supporting electron attachment and the formation of long lived, transient negative ions at high energies through multiple electron excitations associated with the attachment process, i.e., the formation of "multi-particle multi-hole resonances". This is enabled

• possessing a dense band of occupied and unoccupied molecular orbitals at the HOMO/LUMO gap. These are spaced about 3 eV apart allowing for more than 6 electronic transitions at about 20 eV incident electron energy. In an intermediate extraction, we can conclude that the compounds H2FeRu3(CO)13 and HFeCo3(CO

The role of ligands in coinage-metal nanoparticles for electronics

• Ioannis Kanelidis and
• Tobias Kraus

Beilstein J. Nanotechnol. 2017, 8, 2625–2639, doi:10.3762/bjnano.8.263

• allowed the electron wave functions between neighboring nanoparticles to overlap and electron transport was described by thermally activated tunneling between the particles. Locating the Fermi level of the metal in the HOMO–LUMO gap of the ligand shell provides a pathway for electrons to pass along [56

Inelastic electron tunneling spectroscopy of difurylethene-based photochromic single-molecule junctions

• Youngsang Kim,
• Safa G. Bahoosh,
• Dmytro Sysoiev,
• Thomas Huhn,
• Fabian Pauly and
• Elke Scheer

Beilstein J. Nanotechnol. 2017, 8, 2606–2614, doi:10.3762/bjnano.8.261

• the open form (around 380 nm), suggesting that the closed form has a smaller HOMO–LUMO gap. The closed form exhibits delocalized orbitals, leading to a π-conjugated current path across the molecule. In the open form, the conjugated system is split into two tunnel-coupled halves. The molecules are

• functionals, as used here, tends to underestimate the HOMO–LUMO gaps of molecules and does not capture nonlocal surface polarization effects that are essential for an accurate description of metal–molecule level alignments, we use here the so-called DFT+Σ method [34][35]. By adding a self-energy correction

• theoretically. In this context, we have also seen that the HOMO–LUMO gap in the closed form is smaller than in the open one. Quantitatively, theory and experiment differ by one order of magnitude in the conductance of the open form but two orders in the closed one, which requires further investigations. Points

Adsorbate-driven cooling of carbene-based molecular junctions

• Giuseppe Foti and
• Héctor Vázquez

Beilstein J. Nanotechnol. 2017, 8, 2060–2068, doi:10.3762/bjnano.8.206

• represent the left and right chemical potentials at different biases. NH2 states move with respect to NHC states under bias and, at 1.2 V, there is a significant NH2-derived DOS above the HOMO. Shift of HOMO, LUMO and NH2 states with respect their equilibrium position as a function of the applied bias Vb in

(Metallo)porphyrins for potential materials science applications

• Lars Smykalla,
• Carola Mende,
• Michael Fronk,
• Pablo F. Siles,
• Michael Hietschold,
• Georgeta Salvan,
• Dietrich R. T. Zahn,
• Oliver G. Schmidt,
• Tobias Rüffer and
• Heinrich Lang

Beilstein J. Nanotechnol. 2017, 8, 1786–1800, doi:10.3762/bjnano.8.180

• 2. Scanning tunneling spectroscopy measurements enabled us to determine the HOMO–LUMO gap of 1 to be 2.0 ± 0.1 and of 2 to be 2.5 ± 0.1 eV. If the STM is measured inside the HOMO–LUMO gaps, geometry effects dominate and all molecules in the ordered layer look quite identical. This changed when bias

Adsorption and electronic properties of pentacene on thin dielectric decoupling layers

• Sebastian Koslowski,
• Daniel Rosenblatt,
• Alexander Kabakchiev,
• Klaus Kuhnke,
• Klaus Kern and
• Uta Schlickum

Beilstein J. Nanotechnol. 2017, 8, 1388–1395, doi:10.3762/bjnano.8.140

• divergence from the aforementioned trend for the orbital energies of pentacene deposited onto h-BN/Rh(111), as well as in the different adsorption geometry. Thus, the highly desirable capacity of h-BN to trap molecules comes at the price of enhanced metal–molecule interaction, which decreases the HOMO–LUMO

• molecular HOMO–LUMO gap) (Figure 1a). An overall preferential six-fold adsorption geometry can be observed. The pentacene molecules preferentially adsorb with their long axis facing an intersection of rims (orange dots in inset Figure 1b). Molecules parallel to the h-BN rim are not observed. Geometric

• the gas-phase energies from the energies found on the surface can be explained by the screening of the underlying substrate during the temporary charging of the molecule [1][17][18]. In our measurements we observe a decrease of the HOMO–LUMO gap by 1.7 eV (i.e., an average shift of 0.85 eV for HOMO

Adsorption characteristics of Er₃N@C₈₀on W(110) and Au(111) studied via scanning tunneling microscopy and spectroscopy

• Sebastian Schimmel,
• Zhixiang Sun,
• Danny Baumann,
• Denis Krylov,
• Nataliya Samoylova,
• Alexey Popov,
• Bernd Büchner and
• Christian Hess

Beilstein J. Nanotechnol. 2017, 8, 1127–1134, doi:10.3762/bjnano.8.114

• extent the additional broadening is due to a distribution of HOMO/LUMO multiplets or due to hybridization effects. In order to investigate this further, we performed spectroscopy dI/dU-mapping of the Er3N@C80-monolayers. Figure 5a shows the topographic data of the investigated area: the Er3N@C80