Irradiation-driven molecular dynamics simulation of the FEBID process for Pt(PF₃)₄

• Alexey Prosvetov,
• Alexey V. Verkhovtsev,
• Gennady Sushko and
• Andrey V. Solov’yov

Beilstein J. Nanotechnol. 2021, 12, 1151–1172, doi:10.3762/bjnano.12.86

• form of electronic excitations. The latter can involve different molecular orbitals, being of either bonding or antibonding nature. An excitation involving an antibonding molecular orbital evolves through cleavage of a particular bond on the femtosecond timescale, and the excess energy is transferred

First-principles study of the structural, optoelectronic and thermophysical properties of the π-SnSe for thermoelectric applications

• Muhammad Atif Sattar,
• Najwa Al Bouzieh,
• Maamar Benkraouda and
• Noureddine Amrane

Beilstein J. Nanotechnol. 2021, 12, 1101–1114, doi:10.3762/bjnano.12.82

• can be generated from the Se p orbital in the valence band to the Sn p orbital in the conduction band. The second peak β is less intense as compared to the α peak, which can be due to the transition from Sn s to Se p orbitals as it can be seen from the DOS plot (Figure 3). However, it can be noticed

Molecular assemblies on surfaces: towards physical and electronic decoupling of organic molecules

• Sabine Maier and
• Meike Stöhr

Beilstein J. Nanotechnol. 2021, 12, 950–956, doi:10.3762/bjnano.12.71

• . In contrast, on graphene/Pt(111) the growth of molecular domains is facilitated. Electronically, the width of the highest occupied molecular orbital (HOMO) resonance is reduced by a factor of ten on graphene/Pt(111) compared to bare Pt(111) due to a reduction of the molecule–surface hybridization

• bandgap. Hence, Yousofnejad et al. [85] found using MoS2 on Ag(111) as substrate that the HOMO of tetracyanoquinodimethane (TNCQ) is not decoupled because it is located in the MoS2 valence band, while the lowest unoccupied molecular orbital narrows but still suffers from lifetime broadening because it is

Comprehensive review on ultrasound-responsive theranostic nanomaterials: mechanisms, structures and medical applications

• Sepand Tehrani Fateh,
• Lida Moradi,
• Elmira Kohan,
• Michael R. Hamblin and
• Amin Shiralizadeh Dezfuli

Beilstein J. Nanotechnol. 2021, 12, 808–862, doi:10.3762/bjnano.12.64

Recent progress in magnetic applications for micro- and nanorobots

• Ke Xu,
• Shuang Xu and
• Fanan Wei

Beilstein J. Nanotechnol. 2021, 12, 744–755, doi:10.3762/bjnano.12.58

• according to the alignment and response of magnetic dipoles, magnetic materials can be divided into diamagnetic, paramagnetic [31], ferromagnetic, ferrimagnetic, and antiferromagnetic. Diamagnetism of the material can be attributed to the orbital angular momentum, which is a phenomenon in which

Prediction of Co and Ru nanocluster morphology on 2D MoS₂ from interaction energies

• Cara-Lena Nies and
• Michael Nolan

Beilstein J. Nanotechnol. 2021, 12, 704–724, doi:10.3762/bjnano.12.56

• with adsorption to MoS2. Examples of the charge density differences are shown in Figure S1 and Figure S2 of Supporting Information File 1, with some additional discussion in section S1.4. Analysis of DOS plots shows that the Mo d-orbital or the S p-orbital contributions are largely unaffected by adatom

• adsorption. The metal d-orbital contribution increases for both Co and Ru as more adatoms are added, causing the total DOS to become increasingly more metallic compared to bare MoS2, which is a semiconductor. Metal d-orbital states appear in the bandgap for as little as a single adatom. These increase in

Nanoporous and nonporous conjugated donor–acceptor polymer semiconductors for photocatalytic hydrogen production

• Zhao-Qi Sheng,
• Yu-Qin Xing,
• Yan Chen,
• Guang Zhang,
• Shi-Yong Liu and
• Long Chen

Beilstein J. Nanotechnol. 2021, 12, 607–623, doi:10.3762/bjnano.12.50

• unoccupied molecular orbital (LUMO) or conduction band (CB), while holes remain in the highest occupied molecular orbital (HOMO) or valence band (VB). Second, the electron–hole pairs are transferred to the surface through thermodynamic driving forces and are captured by H+ and a sacrificial electron donor

Impact of GaAs(100) surface preparation on EQE of AZO/Al₂O₃/p-GaAs photovoltaic structures

• Piotr Caban,
• Rafał Pietruszka,
• Jarosław Kaszewski,
• Monika Ożga,
• Bartłomiej S. Witkowski,
• Krzysztof Kopalko,
• Piotr Kuźmiuk,
• Katarzyna Gwóźdź,
• Ewa Płaczek-Popko,
• Krystyna Lawniczak-Jablonska and
• Marek Godlewski

Beilstein J. Nanotechnol. 2021, 12, 578–592, doi:10.3762/bjnano.12.48

• performed by applying a Prevac setup equipped with a Scienta R4000 hemispherical analyzer (pass energy of 200 eV) and a monochromatic X-ray tube (Al Kα of 1486.7 eV). The full width at half maximum (FWHM) of the 4f7/2 Au line measured under the same experimental conditions was 0.6 eV. The O 1s orbital, Al

Interface interaction of transition metal phthalocyanines with strontium titanate (100)

• Reimer Karstens,
• Thomas Chassé and
• Heiko Peisert

Beilstein J. Nanotechnol. 2021, 12, 485–496, doi:10.3762/bjnano.12.39

• might become possible between particular atoms of substrate and adsorbate. For example, for many CoPc and CoPcF16 interfaces to noble metals, the interfacial interaction is governed by a local interaction between the Co 3dz2 orbital and states of the metal substrate [38][39][40]. Thus, the selected

• from 0.8 to 0.9 eV for N 1s and C 1s, respectively. Such a broadening might be ascribed to adsorption at inequivalent adsorption sites or other kinds of disorder, which may result in a statistical distribution of orbital energies [59]. Also visible is a shift of the monolayer N 1s and C 1s core level

Gold(I) N-heterocyclic carbene precursors for focused electron beam-induced deposition

• Cristiano Glessi,
• Aya Mahgoub,
• Cornelis W. Hagen and
• Mats Tilset

Beilstein J. Nanotechnol. 2021, 12, 257–269, doi:10.3762/bjnano.12.21

• -hybridized lone pair of the carbene carbon atom, which has a strong σ-donor capability [45]. Moreover, the presence of back donation of π electrons into the empty pz orbital of the carbene carbon atom further strengthens the C–Au bond [45]. Such features hint at a strong organometallic bond that precludes

TiO_x/Pt₃Ti(111) surface-directed formation of electronically responsive supramolecular assemblies of tungsten oxide clusters

• Marco Moors,
• Yun An,
• Agnieszka Kuc and
• Kirill Yu. Monakhov

Beilstein J. Nanotechnol. 2021, 12, 203–212, doi:10.3762/bjnano.12.16

• aqueous conditions [13]. Theoretical studies were not only performed for neutral W3O9 clusters but also for their oxygen-deficient and anionic derivatives. Hereby, an energetic stabilization caused by a significant d-orbital aromaticity was found for [W3O9]− and [W3O9]2− [14], which is an indication of an

Effect of different silica coatings on the toxicity of upconversion nanoparticles on RAW 264.7 macrophage cells

• Cynthia Kembuan,
• Helena Oliveira and
• Christina Graf

Beilstein J. Nanotechnol. 2021, 12, 35–48, doi:10.3762/bjnano.12.3

• medium without UCNPs were used as controls. Then, 50 µL of MTT at 1 mg/mL in PBS was added to each well and the cells were incubated for another 4 h at 37 °C in 5% CO2. Afterward, 150 µL of DMSO was added to each well and the plates were shaken in the dark using an orbital shaker (Mini Shaker, Kisker

Kondo effects in small-bandgap carbon nanotube quantum dots

• Patryk Florków,
• Damian Krychowski and
• Stanisław Lipiński

Beilstein J. Nanotechnol. 2020, 11, 1873–1890, doi:10.3762/bjnano.11.169

• different types. Full spin–orbital degeneracy might be recovered at zero field and, correspondingly, the SU(4) Kondo effect sets in. We point out the possibility of the occurrence of electron–hole Kondo effects in slanting magnetic fields, which we predict to occur in magnetic fields with an orientation

• diameter and depend on the chiral angle. Small gaps are reflected in nonlinear dispersion curves and consequent drastic changes of orbital effects induced by magnetic fields. The behavior in magnetic fields is distinctly different than in wide-bandgap nanotubes. The field dependencies are determined not

• only by the response of orbital and spin magnetic moments, as in the case of large gaps. They also crucially depend on the value of the bandgap and the gate voltage. Details of the band structure are decisive for the response on the field. The degeneracy recovery lines plotted in the plane of magnetic

Self-standing heterostructured NiC_x-NiFe-NC/biochar as a highly efficient cathode for lithium–oxygen batteries

• Shengyu Jing,
• Xu Gong,
• Shan Ji,
• Linhui Jia,
• Bruno G. Pollet,
• Sheng Yan and
• Huagen Liang

Beilstein J. Nanotechnol. 2020, 11, 1809–1821, doi:10.3762/bjnano.11.163

• specific discharge capacity of the best sample was 27.14 mAh·cm−2 at a stable discharge voltage of 2.75 V. The hybridization between the d-orbital of Ni and s and p-orbitals of carbon in NiCx, formed at 900 °C, enhanced the electrocatalytic performance due to the synergistic effect between these components

• ]. The hybridization between the d-orbital of the transition metal and s- and p-orbitals of carbon effectively stretch the d-band structure of the transition metal. This results in a similar d-band of PGMs, which makes these metal carbides promising candidates to replace PGM-based ORR and OER catalysts

• towards ORR. The enhanced performance of NiFe-PBA/PP-900 was due to several reasons. The first reason is the hybridization between the d-orbital of Ni and s- and p-orbitals of carbon in NiCx formed at 900 °C, which yielded NiFeC containing NiFe alloy and NiCx and exhibited a superior electrocatalytic

Molecular dynamics modeling of the influence forming process parameters on the structure and morphology of a superconducting spin valve

• Alexander Vakhrushev,
• Aleksey Fedotov,
• Vladimir Boian,
• Roman Morari and
• Anatolie Sidorenko

Beilstein J. Nanotechnol. 2020, 11, 1776–1788, doi:10.3762/bjnano.11.160

• -orbitals and angular-electron p-, d-, and f-clouds. The electronic distribution density of each orbital is calculated according to its own formula: where ρA(k) are radial functions; Sij is the potential shielding function; and rijα is component α from the distance vector between atoms α,β,γ = x,y,z. The

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

• observed at this bias voltage with an orbital structure in Figure 2e that is different from the filled-state image in Figure 2b. One example of a constant-height STM image acquired at a negative sample bias of −3 V on the CaF2/CaF1Si(111) thick film is shown in Figure 2c and reveals a striped structure of

• main finding is electron accumulation below the carbonyl oxygen atoms, in agreement with the attractive interaction with the surface calcium atom already identified before from the oxygen displacement. Isosurfaces of the molecular orbital densities of the highest occupied molecular orbital (HOMO) as

• well as the three lowest unoccupied molecular orbitals (LUMO, LUMO+1, and LUMO+2) as calculated with cp2k for the PTCDA/CaF2(111) system are depicted in Figure 4e–h. The orbital shapes largely resemble earlier calculations of a flat PTCDA molecule in the gas phase [10], although the LUMO+1 and LUMO+2

Detecting stable adsorbates of (1S)-camphor on Cu(111) with Bayesian optimization

• Jari Järvi,
• Patrick Rinke and
• Milica Todorović

Beilstein J. Nanotechnol. 2020, 11, 1577–1589, doi:10.3762/bjnano.11.140

• the BOSS runs, to relax the predicted stable structures and to analyze the electronic structure of the stable adsorbates. We apply the all-electron, numeric atom-centered orbital code FHI-aims [41][42][43] with the Perdew–Burke–Ernzerhof (PBE) exchange–correlation functional [44]. PBE is augmented

Controlling the electronic and physical coupling on dielectric thin films

• Philipp Hurdax,
• Michael Hollerer,
• Larissa Egger,
• Georg Koller,
• Xiaosheng Yang,
• Anja Haags,
• Serguei Soubatch,
• Frank Stefan Tautz,
• Mathias Richter,
• Alexander Gottwald,
• Peter Puschnig,
• Martin Sterrer and
• Michael G. Ramsey

Beilstein J. Nanotechnol. 2020, 11, 1492–1503, doi:10.3762/bjnano.11.132

• : decoupling; integer charge transfer; organic films; para-sexiphenyl; thin dielectric film; Introduction Since the first scanning tunneling microscope (STM) imaging of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) of pentacene (5A) on NaCl/Cu(111) was

• Pacchioni et al. [4][5][6] and either inferred or observed for adsorbates ranging from metal atoms [7][8] and small molecules [9][10] to larger π-conjugated molecules [11][12][13]. This phenomenon has been comprehensively analyzed for 5A on epitaxial MgO(100)/Ag(100), in which orbital-resolved STM and

• photoemission tomography (PT) have enabled the quantification of both the charge on individual molecules and the number of charged molecules in the 5A monolayer (ML) [14]. For 5A MLs on regularly grown epitaxial MgO(100) films, all molecules appear to be charged. Orbital-resolved STM reveals the LUMO both above

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

• as such spacer layers [18] and can promote site-dependent decoupling and adsorption [19][20], yielding access to optical transitions [21] as well as allowing for orbital-resolved STM imaging [19][21][22][23]. For instance, hBN/Cu(111) [24][25][26][27] features a work function template with a moiré

• Figures S1–S5, Supporting Information File 1). The computations revealed that the pyrenes have large orbital coefficients at the 1-, 3-, 6-, and 8-positions, with the nodal plane going through the 2- and 7-positions (Figure 1) [69][70][71][72][73][74]. As a consequence of this spatial distribution, the

• orbital interactions between the pyrene and the pyridin-4-ylethynyl MOs had a stabilizing effect on the highest occupied (HOMO) and lowest unoccupied molecular orbital (LUMO) energy levels. While the HOMO stabilization played only a small part, it was the considerable lowering of the LUMO energy levels

Impact of fluorination on interface energetics and growth of pentacene on Ag(111)

• Qi Wang,
• Meng-Ting Chen,
• Antoni Franco-Cañellas,
• Bin Shen,
• Thomas Geiger,
• Holger F. Bettinger,
• Frank Schreiber,
• Ingo Salzmann,
• Alexander Gerlach and
• Steffen Duhm

Beilstein J. Nanotechnol. 2020, 11, 1361–1370, doi:10.3762/bjnano.11.120

• physisorptive [29][53]. On Cu(111), PFP shows a behavior close to physisorption [9], although the coupling strength might be slightly stronger than with Au(111) [54]. PEN on Cu(111), however, is strongly chemisorbed, involving a partial filling of the former lowest unoccupied molecular orbital (LUMO) by a

Atomic defect classification of the H–Si(100) surface through multi-mode scanning probe microscopy

• Jeremiah Croshaw,
• Thomas Dienel,
• Taleana Huff and
• Robert Wolkow

Beilstein J. Nanotechnol. 2020, 11, 1346–1360, doi:10.3762/bjnano.11.119

• due to its conductive orbital which extends into vacuum. DBs have been observed to act like quantum dots and have discretized charge states in the bandgap of the material [6]. Due to the degenerate n-type doping of our substrate (see Methods) [6][53], DBs are natively negatively charged when imaging

• the empty states of the surface. This localized negative charge leads to band bending around the DB location at these biases, giving the DB a dark “halo” around the bright orbital protrusion (Figure 2a-1) [53][55]. Filled states imaging (Figure 2a-2) lacks the charge-induced band bending around the DB

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

• ) is mainly due to Sn 5s orbitals, and the O 2p orbital is responsible for the part between −5.8 and 0 eV. The main contributions to the conduction band are from Sn 5s and Sn 5p orbitals. It is worth noting that the energy band of SnO2 changes significantly after doping. B 2p, C 2p, S 3p, and N 2p

• changes clearly, indicating that doping B atoms can adjust the SnO2 bandgap value well. It can be seen from the partial wave state density diagram that the B 2p orbital and the S 3p orbital enter the SnO2 crystal bandgap. After the introduction of F atoms, the Fermi energy level passes through the

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

• [37]. Within this notation, each feature is ascribed to the involved molecular orbital with the probing process being characterized by the initial state as subscript and the final state as a superscript. For example, a single-photon photoionization (UPS measurement) describes a transition from the

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

• superstructure characterize the adsorption phase. The highest occupied molecular orbital of C42H28 on Au(111) exhibits weak vibronic progression while unoccupied molecular resonances appear with a broad line shape. In contrast, vibronic subbands are present for both frontier orbitals of C42H28 on graphene. They

• -covered Ir(111) [9] have been reported so far. In these studies molecular orbitals, the highest occupied molecular orbital (HOMO) or the lowest unoccupied molecular orbital (LUMO), appear with spectroscopic fine structure in differential conductance (dI/dV, I: tunneling current, V: bias voltage) data

• spectra of Figure 3 emphasize that a bright (dim) contrast does not necessarily imply a high (low) geometrical distance. The bright lobe of the molecule exhibits a dI/dV spectrum with a single broad orbital feature, which indicates its elevated hybridization with the metal surface rather than its greater