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

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

• parameter close to the experimental value, we investigated the electronic structure of π-SnSe. The density of states (DOS) plot for the π-SnSe calculated by the meta GGA-mBJ is presented in Figure 3. The upper valence band is majorly contributed by the p states of Se and Sn atoms with a small share of Sn s

• electronic structure and nature of the dominant charge carriers of an alloy. A high value of the Seebeck coefficient is needed for an excellent TE device. A variation of the Seebeck as a function of temperature is presented in Figure 9a. It can be observed that the Seebeck coefficient value at a lower

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

• inertness and the low density of states near the Fermi level. However, the electronic decoupling efficiency also depends on the electronic structure of the 2D material. Sometimes, only molecular states in the bandgap of the 2D material can be decoupled. Moreover, ultrathin organic spacer layers can

Modification of a SERS-active Ag surface to promote adsorption of charged analytes: effect of Cu²⁺ ions

• Bahdan V. Ranishenka,
• Andrei Yu. Panarin,
• Irina A. Chelnokova,
• Sergei N. Terekhov,
• Peter Mojzes and
• Vadim V. Shmanai

Beilstein J. Nanotechnol. 2021, 12, 902–912, doi:10.3762/bjnano.12.67

• introduces new states in the electronic structure of the metal–adsorbate complex leading to an increase in the Raman scattering cross section of the analyte [17]. Consequently, the CE mechanism should be accompanied by a change of spectral properties of the analyte, which was not observed in this study. Thus

A review of defect engineering, ion implantation, and nanofabrication using the helium ion microscope

• Frances I. Allen

Beilstein J. Nanotechnol. 2021, 12, 633–664, doi:10.3762/bjnano.12.52

• analysis of these substrate effects can be found in [18]. Electrical and electronic properties The majority of defect engineering studies using the HIM have focused on tuning electrical conductivity. First work in this area concentrated on graphene, seeking to locally modulate its 2D electronic structure

Boosting of photocatalytic hydrogen evolution via chlorine doping of polymeric carbon nitride

• Malgorzata Aleksandrzak,
• Michalina Kijaczko,
• Wojciech Kukulka,
• Daria Baranowska,
• Martyna Baca,
• Beata Zielinska and
• Ewa Mijowska

Beilstein J. Nanotechnol. 2021, 12, 473–484, doi:10.3762/bjnano.12.38

• obtaining a highly efficient HER under visible light conditions [28][29]. One of the most effective methods to modify the electronic structure and improve photocatalytic properties, among so many options, seems to be non-metallic doping [30][31][32][33]. For instance, Ma et al. found that the doping of PCN

A review on nanostructured silver as a basic ingredient in medicine: physicochemical parameters and characterization

• Gabriel M. Misirli,
• Kishore Sridharan and
• Shirley M. P. Abrantes

Beilstein J. Nanotechnol. 2021, 12, 440–461, doi:10.3762/bjnano.12.36

• }, {100}, and possibly {110} exposed facets in AgNPs are different not only in the densities of the surface atoms, but also in their electronic structure, bonding, and chemical reactivity [34][35][36]. Figure 2 depicts these surfaces (facets) more clearly. Agnihotri et al. studied the bactericidal

• complementary way, the size, distribution, shape heterogeneity, morphology, dispersion, and aggregation can be directly evaluated via TEM in which the high spatial resolution facilitates the investigation of the electronic structure and chemical composition [156]. However, the disadvantages other than the

Reconstruction of a 2D layer of KBr on Ir(111) and electromechanical alteration by graphene

• Zhao Liu,
• Antoine Hinaut,
• Stefan Peeters,
• Sebastian Scherb,
• Ernst Meyer,
• Maria Clelia Righi and
• Thilo Glatzel

Beilstein J. Nanotechnol. 2021, 12, 432–439, doi:10.3762/bjnano.12.35

• electronic charge of the corresponding atom. Therefore, to perform the Bader charge analysis, one needs the whole charge-density grid based on the optimized electronic structure. To calculate the work functions of the KBr layer adsorbed on Ir, we created a symmetric system, in which both the top and the

Free and partially encapsulated manganese ferrite nanoparticles in multiwall carbon nanotubes

• Saja Al-Khabouri,
• Salim Al-Harthi,
• Toru Maekawa,
• Mohamed E. Elzain,
• Ashraf Al-Hinai,
• Ahmed D. Al-Rawas,
• Abbsher M. Gismelseed,
• Ali A. Yousif and
• Myo Tay Zar Myint

Beilstein J. Nanotechnol. 2020, 11, 1891–1904, doi:10.3762/bjnano.11.170

• perpendicular to the graphene plane positioned at 3.1 eV (sp2-hybridized carbon network) [34]. These features can be clearly seen in Figure 6. A work function identification of MnFe2O4/MWCNTs is needed to better understand the electronic structure and the interaction between MWCNTs and MnFe2O4 at the interface

• . Although it is anticipated that encapsulation will cause some changes in the electronic structure in the vicinity of the particles inside the tubes, if all MnFe2O4 particles are encapsulated, the outer layers of MWCNTs will be unaffected. As a result, it would be expected that the UPS spectrum of coated

Nanocasting synthesis of BiFeO₃ nanoparticles with enhanced visible-light photocatalytic activity

• Thomas Cadenbach,
• Maria J. Benitez,
• A. Lucia Morales,
• Cesar Costa Vera,
• Luis Lascano,
• Francisco Quiroz,
• Alexis Debut and
• Karla Vizuete

Beilstein J. Nanotechnol. 2020, 11, 1822–1833, doi:10.3762/bjnano.11.164

• to point out that a comparison of bandgap values with different BiFeO3 samples is very difficult as particle shape, size, phase purity, as well as oxygen vacancies have a strong impact on the electronic structure of the resulting material. Photocatalytic activity The photocatalytic activity of all

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

• ORR and OER [29][30][31][32]. Many metal carbides encapsulated in N-doped graphitic carbons have been developed and have attracted much research interest due to the Pt-like electronic structure and high catalytic activity towards ORR and OER [33]. FeC, Co3C, WC, and Mo2C (MC) wrapped or supported by N

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

• ]. This again points to a difference in the bonding character on the two surfaces. Several studies have probed the influence of the adsorption on metal-supported hBN layers on the electronic structure of large organic molecules, namely their frontier orbitals, by PES [36] or STS [37][38]. However, to the

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

• properties, and ultimately allow us to tune the functionality of advanced materials. Keywords: Bayesian optimization; camphor; Cu(111); density-functional theory; electronic structure; organic surface adsorbates; physical chemistry; structure search; surface science; Introduction Current frontier

• estimate the mobility of the adsorbates from the energy barriers extracted from the surrogate PES and analyze the electronic structure of each adsorbate. Our results provide insight into the adsorption of complex organic molecules on metallic substrates and pave the way to more complex studies of hybrid

• after releasing them in the relaxation. For this, we calculate the average root-mean-square deviation of the atomic positions and the mean deviation of bond lengths, comparing the structures before and after the relaxation. We furthermore investigate the electronic structure of the stable adsorbates by

Adsorption and self-assembly of porphyrins on ultrathin CoO films on Ir(100)

• Feifei Xiang,
• Tobias Schmitt,
• Marco Raschmann and
• M. Alexander Schneider

Beilstein J. Nanotechnol. 2020, 11, 1516–1524, doi:10.3762/bjnano.11.134

• different molecular conformations. We interpret these findings as a demonstration that the oxide effectively decouples the molecules from the metal substrate and that their electronic structure remains almost undisturbed when adsorbing on the CoO films. Certainly, due to the neglect of spin and correlation

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

• -like-disubstituted derivatives governed the self-assembly of the pyrenyl core on the nanostructured hBN support, affording dense-packed arrays and intricate porous networks featuring a kagome lattice. Keywords: electronic structure; hexagonal boron nitride; optical properties; pyrene; self-assembly

• at the submolecular level via STM and STS, e.g., reveal to be close to the gas-phase-like frontier orbitals. The electronic landscape of the hBN/Cu(111) template induces a periodic modulation of the electronic structure of the pyrene films at the single digit nanometer scale. The on-surface STM/STS

• a modulation of the molecular electronic structure imposed by the electronically corrugated hBN/Cu(111) support, as discussed in detail below [18][28][37][38]. The high-resolution STM data in Figure 2b gives a closer look at the intramolecular features. Along with the pyrene core, imaged as a large

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

• alignment was investigated by UPS. Furthermore, we compared the adsorption behavior of F4PEN on Ag(111) with that of PEN and PFP on the same substrate to understand the influence of fluorine substitution on the interfacial electronic structure of prototypical pentacene derivatives at organic–metal

• the observed identical HOMO level position in all three monolayers. For an in-depth discussion of the multilayer electronic structure, for which the valence electron spectra were strikingly different (Figure 3a), knowledge about the morphology and the molecular orientation was indispensable [91][92

• multilayers on Ag(111). Our results highlight that even for weak organic–metal interaction, the fluorine substitution significantly affects the organic thin film growth beyond the first layer as well as the multilayer electronic structure. Experimental F4PEN was synthesized following an established procedure

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

• formed reducing the area available for patterning. By probing the surface using the different interactivity afforded by either hydrogen- or silicon-terminated tips, we are able to extract new insights regarding the atomic and electronic structure of these defects. This allows for the confirmation of

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

• SnO2; electronic structure; optical properties; Introduction Thin film solar cells are devices that convert solar energy into electrical energy. Transparent conductive films (TCFs) are a thin film material with both conductive capabilities and high transmittance in the visible light range (300–800 nm

• dope SnO2. The calculations were carried out with the CASTEP software. In this paper, density functional theory (DFT) is used to analyze electronic structure and optical properties of SnO2 doped with non-metal elements. Crystal Structure Model and Calculation Method The SnO2 crystal has a tetragonal

• study the effect of non-metal element doping on the structure of SnO2, N, C, B, F, or S was used to replace one O atom in the supercell. The model diagram of doped SnO2 is shown in Figure 1. The crystal structure optimization and electronic structure of the doped SnO2 cell were obtained through the

Nonadiabatic superconductivity in a Li-intercalated hexagonal boron nitride bilayer

• Kamila A. Szewczyk,
• Izabela A. Domagalska,
• Artur P. Durajski and
• Radosław Szczęśniak

Beilstein J. Nanotechnol. 2020, 11, 1178–1189, doi:10.3762/bjnano.11.102

• were given. Acknowledgements The authors would like to thank Nao H. Shimada, Emi Minamitani, and Satoshi Watanabe (University of Tokyo) for providing data on the Eliashberg function for Li-hBN bilayer, presented in [41], and for providing information on the electronic structure of bulk Li-hBN.

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

• in importance for its suitability in light-emitting diodes [16] and organic field-effect transistors [17]. As substrate surfaces, Pt(111) and Au(111) were chosen for their different electronic structure around the Fermi level. Pt(111) exhibits a high density of d states close to the Fermi energy (EF

• absence of individually resolved C42H28 phenyl groups on Pt(111) may be ascribed to the aforementioned elevated hybridization of the molecular and the substrate electronic structure, possibly mediated by the high density of Pt d bands at EF [18][19]. In such cases, submolecular motifs are often suppressed

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

• Asieh Yousofnejad Gael Reecht Nils Krane Christian Lotze Katharina J. Franke Fachbereich Physik, Freie Universität Berlin, Arnimallee 14, 14195 Berlin, Germany 10.3762/bjnano.11.91 Abstract The electronic structure of molecules on metal surfaces is largely determined by hybridization and

• growth of MoS2 as described above. We observe islands with tens to hundreds of nanometer diameter and of 2.3 ± 0.2 Å apparent height (inset of Figure 1). The apparent height is much smaller than the layer distance in bulk MoS2 [36] due to electronic structure effects, but in agreement with a single layer

• , we corroborate this assignment by simulating constant-height dI/dV maps of a free, flat-lying molecule. We first calculated the gas-phase electronic structure using density functional theory (DFT) calculations with the B3PW91 functional and the 6-31g(d,p) basis set as implemented in the Gaussian 09

A new photodetector structure based on graphene nanomeshes: an ab initio study

• Babak Sakkaki,
• Hassan Rasooli Saghai,
• Ghafar Darvish and
• Mehdi Khatir

Beilstein J. Nanotechnol. 2020, 11, 1036–1044, doi:10.3762/bjnano.11.88

• voltages, we use the density-functional-based tight-binding (DFTB) method in combination with non-equilibrium Green's functions (NEGFs). As an approximate density-functional method, DFTB holds nearly the same accuracy, but at much lower computational cost, allowing for the investigation of the electronic

• structure of large systems, which cannot be obtained from conventional ab initio methods. Results and Discussion Electrical and optical properties We first calculate the electronic properties of the GNR and GNM structures using ab initio calculations and then obtain the absorption spectrum of these

Hexagonal boron nitride: a review of the emerging material platform for single-photon sources and the spin–photon interface

• Stefania Castelletto,
• Faraz A. Inam,
• Shin-ichiro Sato and
• Alberto Boretti

Beilstein J. Nanotechnol. 2020, 11, 740–769, doi:10.3762/bjnano.11.61

• as outlined in Table 2. In Table 2 the SPS criteria are described for specific application requirements. h-BN optical point defects and SPSs Hexagonal boron nitride (h-BN) is boron nitride’s most used polymorph. The electronic structure of h-BN has been studied by luminescence, as well as by other

Effect of substitutional defects on resonant tunneling diodes based on armchair graphene and boron nitride nanoribbons lateral heterojunctions

• Majid Sanaeepur

Beilstein J. Nanotechnol. 2020, 11, 688–694, doi:10.3762/bjnano.11.56

• and hBN domains could be ignored [35]. Therefore, the electronic structure of the proposed RTD could be modeled via a tight-binding Hamiltonian, HD, including first nearest-neighbor interactions [36]. The hopping energies between C, B and N atoms and the on-site energies of B and N atoms are listed in

Evolution of Ag nanostructures created from thin films: UV–vis absorption and its theoretical predictions

• Robert Kozioł,
• Marcin Łapiński,
• Paweł Syty,
• Damian Koszelow,
• Wojciech Sadowski,
• Józef E. Sienkiewicz and
• Barbara Kościelska

Beilstein J. Nanotechnol. 2020, 11, 494–507, doi:10.3762/bjnano.11.40

• electronic structure, or the dielectric function of the medium in which such nanostructures are dispersed. Probably the simplest case are small nanostructures (D ≪ λ) with a spherical shape. Then, the resonance reflects only the dipole mode of the collective oscillations of electrons. Furthermore, if the

• resonance is significantly affected by the annealing time of the layers. It also affects the appearance of the second maximum, which is related to the size of nanoparticles. The changes in the electronic structure of Ag caused by the transition from bulk material or thin films to nanostructures can be

• (FWHM). FWHM values both of the valence-band and core-level spectra are clearly larger for the nanostructures than for the bulk material. The changes in the peak position originating from the d bands and the broadening of the FWHM can be attributed to the modified electronic structure [33]. In turn, it