Straightforward synthesis of gold nanoparticles by adding water to an engineered small dendrimer

• Sébastien Gottis,
• Régis Laurent,
• Vincent Collière and
• Anne-Marie Caminade

Beilstein J. Nanotechnol. 2020, 11, 1110–1118, doi:10.3762/bjnano.11.95

• nanoparticle synthesis due to the reactivity of this linkage [37][38][39] and due to its ability to complex metals, especially gold(I), with the sulfur atom [40][41]. A recent theoretical work demonstrated that the highest occupied molecular orbital of a small dendrimer containing the P=N–P=S linkage is

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

• unoccupied molecular orbital (LUMO) of tetracyanoquinodimethane (TCNQ) molecules is significantly narrower than on the bare substrate and that it is accompanied by a characteristic satellite structure. Employing simple calculations within the Franck–Condon model, we reveal their vibronic origin and identify

• nature of the substrate [33]. One may thus envision tuning the bandgap alignment for decoupling either the lowest unoccupied (LUMO) or the highest occupied molecular orbital (HOMO) of the molecules. While MoS2 on Au(111) has already been established as an outstanding decoupling layer [26], we will now

• ], this appearance can be associated to the spatial distribution of the lowest unoccupied molecular orbital (LUMO). The molecular arrangement can be described by the lattice vectors a1 = 0.9 ± 0.1 nm, a2 = 1.0 ± 0.1 nm and the angle (96 ± 2)° (see model in Figure 3c). This structure is stabilized by

Adsorption behavior of tin phthalocyanine onto the (110) face of rutile TiO₂

• Lukasz Bodek,
• Mads Engelund,
• Aleksandra Cebrat and
• Bartosz Such

Beilstein J. Nanotechnol. 2020, 11, 821–828, doi:10.3762/bjnano.11.67

• ] with a double-zeta polarized (DZP) basis set and orbital radii defined using an energy shift of 100 meV, a Perdew–Burke–Ernzerhof (PBE) exchange–correlation potential [16] and a real-space grid equivalent to a plane-wave cutoff of 200 Ry. Forces were relaxed until they were smaller than 0.020 eV·Å−1

• molecular orbital (LUMO) calculated for d) a DFT-optimized geometry for a Sn-down molecule influenced by the surface; e) LT-STM image of a Sn-up molecule with f) the corresponding simulated STM image at the LUMO energy level and g) optimized DFT gas-phase geometry. Scanning parameters: a) 3 × 4 nm2, It = 3

Nickel nanoparticles supported on a covalent triazine framework as electrocatalyst for oxygen evolution reaction and oxygen reduction reactions

• Secil Öztürk,
• Yu-Xuan Xiao,
• Dennis Dietrich,
• Beatriz Giesen,
• Juri Barthel,
• Jie Ying,
• Xiao-Yu Yang and
• Christoph Janiak

Beilstein J. Nanotechnol. 2020, 11, 770–781, doi:10.3762/bjnano.11.62

• source (1486.8 eV). The C 1s orbital with a binding energy of 284.8 eV was taken as a reference for the evaluation of the spectra. CasaXPS, version 2.3.19PR1.0, copyright 1999-2018 Casa Software Ltd. program was used for the fit of the experimental XP spectra. Synthesis of CTF-1 CTF-1-400 and CTF-1-600

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

• energy of the highest occupied molecular orbital (HOMO) of the molecule. In combination with UV–vis measurements the higher unoccupied MOs (S1 and S2) of the molecule can be determined. The data are summarized in Table 2. It is well known, that the S0→S2 transition (a symmetry-allowed π→π* transition) is

Implementation of data-cube pump–probe KPFM on organic solar cells

• Benjamin Grévin,
• Olivier Bardagot and
• Renaud Demadrille

Beilstein J. Nanotechnol. 2020, 11, 323–337, doi:10.3762/bjnano.11.24

• molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) levels. These energetic offsets enable to dissociate singlet excitons into Coulomb-bound electron–hole pairs also called charge transfer states (CTs). These can either recombine in pairs at the D–A interfaces or split up into free

Nonequilibrium Kondo effect in a graphene-coupled quantum dot in the presence of a magnetic field

• Levente Máthé and
• Ioan Grosu

Beilstein J. Nanotechnol. 2020, 11, 225–239, doi:10.3762/bjnano.11.17

• Keldysh nonequilibrium Green’s function theory by Li and co-workers [67]. They found that the Kondo peak can be observed in a wide parameter range from the Kondo regime to the mixed valence regime or to the empty orbital regime, which is in agreement with the literature [68][69][70]. In the latter two

• the Kondo effect for a carbon vacancy in a monolayer of graphene via an effective two-orbital single impurity model using the NRG approach [74]. Vojta et al. applied the pseudogap Kondo and Anderson models using a combination of analytical and numerical renormalization group approaches to study the

Design and facile synthesis of defect-rich C-MoS₂/rGO nanosheets for enhanced lithium–sulfur battery performance

• Chengxiang Tian,
• Juwei Wu,
• Zheng Ma,
• Bo Li,
• Pengcheng Li,
• Xiaotao Zu and
• Xia Xiang

Beilstein J. Nanotechnol. 2019, 10, 2251–2260, doi:10.3762/bjnano.10.217

•  4c). The two peaks of pristine MoS2 at 228.9 and 232.1 eV in Figure 4d are assigned to binding energies of Mo 3d5/2 and 3d3/2 for Mo4+, respectively, corresponding to the 2H phase of MoS2[20]. The two peaks at 162.78 and 161.7 eV are attributed to the S 2p1/2 and S 2p3/2 orbital of divalent sulfide

First principles modeling of pure black phosphorus devices under pressure

• Ximing Rong,
• Zhizhou Yu,
• Zewen Wu,
• Junjun Li,
• Bin Wang and
• Yin Wang

Beilstein J. Nanotechnol. 2019, 10, 1943–1951, doi:10.3762/bjnano.10.190

• ][34]. In our calculation, norm-conserving non-local pseudo-potentials were used to define the atomic cores [40], and an atomic orbital basis set with single-ζ plus polarization was used to expand physical quantities [41]. The exchange correlation potential was treated using the PBE functional [37][38

Charge-transfer interactions between fullerenes and a mesoporous tetrathiafulvalene-based metal–organic framework

• Manuel Souto,
• Joaquín Calbo,
• Samuel Mañas-Valero,
• Aron Walsh and
• Guillermo Mínguez Espallargas

Beilstein J. Nanotechnol. 2019, 10, 1883–1893, doi:10.3762/bjnano.10.183

• C60@MUV-2 corresponds to the electron-rich TTF unit (Figure 6a). The highest occupied crystal orbital (HOCO) displays the typical shape of the TTF HOMO and confirms the TTF-nature of the VBM (Figure 6b). In the α-channel, the conduction band minimum (CBM) is described by the fullerene moiety, being

• the lowest unoccupied crystal orbital (LUCO) completely localized on the C60 ball. Otherwise, the CBM in the β-channel is best described by the unoccupied Fe d-orbitals of the inorganic cluster of the MOF, the eigenstates corresponding to the fullerene being only 0.2 eV above in energy (Figure 6). Due

Synthesis of nickel/gallium nanoalloys using a dual-source approach in 1-alkyl-3-methylimidazole ionic liquids

• Ilka Simon,
• Julius Hornung,
• Juri Barthel,
• Jörg Thomas,
• Maik Finze,
• Roland A. Fischer and
• Christoph Janiak

Beilstein J. Nanotechnol. 2019, 10, 1754–1767, doi:10.3762/bjnano.10.171

• File 1, Table S2). By using high-resolution X-ray photoelectron spectroscopy (HRXPS), the electron binding energy of the O 1s orbital was measured to confirm that the Ga nanoparticles in both samples are doped with NiGa and not with Ga oxide (Figure 6). The concomitant Ga 2p3/2-peak (Supporting

• (large particles) from a 1 wt % dispersion of Ni(COD)2 and GaCp* in [BMIm][NTf2] after 12 h of dispersion and 30 min of decomposition. SAED with indexed reflections for NiGa (green diffraction rings for space group ) and Ga (yellow diffraction rings for space group Cmce). HRXPS region of the O 1s orbital

Kelvin probe force microscopy work function characterization of transition metal oxide crystals under ongoing reduction and oxidation

• Dominik Wrana,
• Karol Cieślik,
• Wojciech Belza,
• Christian Rodenbücher,
• Krzysztof Szot and
• Franciszek Krok

Beilstein J. Nanotechnol. 2019, 10, 1596–1607, doi:10.3762/bjnano.10.155

• electronic structure between the band insulator SrTiO3 and metallic TiO. Here there are two 3d electrons per one Ti2+ divalent titanium ion, partially filling the metallic d-band in the energy diagram. From the orbital perspective, high conductivity is a consequence of the d-orbital overlap from the

• neighboring Ti sites. In the case of cubic TiO, the Ti–Ti distance is slightly above 2 Å, which is enough to have a significant overlap given the d-orbital extension. On the other hand, in the ideal SrTiO3 perovskite there are no d-electrons on Ti sites. Thus a TiO network on SrTiO3 constitutes a metallic

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

• of GYs in the field of impact protection such as combat armor and protective shield against orbital debris for spacecraft [22]. Currently, no studies have investigated the performance of GYs under direct impact in literature. However ballistic tests have been conducted both experimentally and

The effect of magneto-crystalline anisotropy on the properties of hard and soft magnetic ferrite nanoparticles

• Hajar Jalili,
• Bagher Aslibeiki,
• Ali Ghotbi Varzaneh and
• Volodymyr A. Chernenko

Beilstein J. Nanotechnol. 2019, 10, 1348–1359, doi:10.3762/bjnano.10.133

• increasing magnetic anisotropy with increasing cobalt content. This is due to the gradual occupation of the octahedral sites by cobalt ions and the stronger LS coupling originating from their strong orbital angular momentum [37][38]. The drop of anisotropy in the x = 0.8 sample might be due to the decrease

Fabrication of phase masks from amorphous carbon thin films for electron-beam shaping

• Lukas Grünewald,
• Dagmar Gerthsen and
• Simon Hettler

Beilstein J. Nanotechnol. 2019, 10, 1290–1302, doi:10.3762/bjnano.10.128

• ; Bessel beam; electron-beam shaping; nanofabrication; vortex beam; Introduction The possibility to shape electron beams has gained much interest since the first observation of electron vortex beams, i.e., beams that carry a defined orbital angular momentum [1][2][3]. Various other beam shapes, e.g., non

• (VBs) are of great interest due to their well-defined orbital angular momentum (OAM) with the topological charge l and the Dirac constant The phase of a VB varies azimuthally upon propagation, where l is equal to the number of turns in the wave front per wavelength [27]. In the center of a VB exists

Molecular attachment to a microscope tip: inelastic tunneling, Kondo screening, and thermopower

• Rouzhaji Tuerhong,
• Mauro Boero and
• Jean-Pierre Bucher

Beilstein J. Nanotechnol. 2019, 10, 1243–1250, doi:10.3762/bjnano.10.124

• Discussion Molecule transfer and imaging Figure 1a shows a topographic STM image of MnPc molecules on Au(111) taken with a Au-covered W tip. As seen clearly from the STM image, the MnPc molecules adsorb face-on. The bright protrusion at the center of MnPc is due to the Mn d-orbital states near the Fermi

• mode and the Mn d-orbital, which bears the unpaired spin. The evolution of the spectral asymmetry discussed above is also quite noticeable, being much less pronounced at a gap resistance of 2.1 GΩ than at 0.9 GΩ. Interestingly, both the zero-bias and IETS side peaks are completely and simultaneously

Luminescence of Tb₃Al₅O₁₂ phosphors co-doped with Ce³⁺/Gd³⁺ for white light-emitting diodes

• Yu-Guo Yang,
• Lei Wei,
• Jian-Hua Xu,
• Hua-Jian Yu,
• Yan-Yan Hu,
• Hua-Di Zhang,
• Xu-Ping Wang,
• Bing Liu,
• Cong Zhang and
• Qing-Gang Li

Beilstein J. Nanotechnol. 2019, 10, 1237–1242, doi:10.3762/bjnano.10.123

• calculated through the following equation: where 10Dq is the crystal field splitting parameter, Z is the anion charge, e is the electron charge, r is the radial distance of the d orbital from the nucleus, and R is the bond length [30][31]. Gd3+ has a larger ionic radius than of Tb3+. As a result, the Ce3

Imaging the surface potential at the steps on the rutile TiO₂(110) surface by Kelvin probe force microscopy

• Masato Miyazaki,
• Huan Fei Wen,
• Quanzhen Zhang,
• Yuuki Adachi,
• Jan Brndiar,
• Ivan Štich,
• Yan Jun Li and
• Yasuhiro Sugawara

Beilstein J. Nanotechnol. 2019, 10, 1228–1236, doi:10.3762/bjnano.10.122

• orbital splitting [18] and the Smoluchowski effect [58]. First, we analyze the influence of a tunneling current flowing between the tip and the sample, i.e., a phantom force. The probability of tunneling depends on the atomic site. This may influence the observed CPD value, but it should be excluded as

Green fabrication of lanthanide-doped hydroxide-based phosphors: Y(OH)₃:Eu³⁺ nanoparticles for white light generation

• Tugrul Guner,
• Anilcan Kus,
• Mehmet Ozcan,
• Aziz Genc,
• Hasan Sahin and
• Mustafa M. Demir

Beilstein J. Nanotechnol. 2019, 10, 1200–1210, doi:10.3762/bjnano.10.119

• bandgap of 3.83 eV, some midgap states emerge after the interstitial doping of Eu. The energy bandgap of the host at the vicinity of doped region increases to 4.28 eV. The band and orbital decomposed charge density presented in Figure 5b shows that the midgap state is formed by strongly hybridized Eu and

Quantitative analysis of annealing-induced instabilities of photo-leakage current and negative-bias-illumination-stress in a-InGaZnO thin-film transistors

• Dapeng Wang and
• Mamoru Furuta

Beilstein J. Nanotechnol. 2019, 10, 1125–1130, doi:10.3762/bjnano.10.112

• conduction is insensitive to disorder because the conduction band edge depends on the In s-orbital [1]. However, there is a high density of oxygen-containing trap states (ca. 1020 cm−3) in the region above the valence band [2], which is sensitive to irradiation with light [3]. The typical staggered/coplanar

Synthesis and characterization of quaternary La(Sr)S–TaS₂ misfit-layered nanotubes

• Marco Serra,
• Erumpukuthickal Ashokkumar Anumol,
• Dalit Stolovas,
• Iddo Pinkas,
• Ernesto Joselevich,
• Reshef Tenne,
• Andrey Enyashin and
• Francis Leonard Deepak

Beilstein J. Nanotechnol. 2019, 10, 1112–1124, doi:10.3762/bjnano.10.111

• been discussed in the past [32][35][38]. It was argued that the low work function of the rare earth atom forces it to transfer a charge to the half-filled 4dz2 orbital of the Ta atom. Thus, the MLC gains extra stability by this charge transfer as discussed also in [39]. The question then arises: how

• bond covalency can be also discussed using the crystal orbital overlap populations (COOPs) between atoms. For example, the La–S bonds within LaS part of the (Sr0.05La0.95S)1.11TaS2 misfit are characterized by COOPs in the order of 0.2 e−, while the COOPs for Sr–S bonds within the SrxLa1−xS lattice are

Electronic and magnetic properties of doped black phosphorene with concentration dependence

• Ke Wang,
• Hai Wang,
• Min Zhang,
• Yan Liu and
• Wei Zhao

Beilstein J. Nanotechnol. 2019, 10, 993–1001, doi:10.3762/bjnano.10.100

• . From Figure 4, we can also find that the spin splitting of the 3p orbital near the Fermi level is much stronger than that of the 3s orbital, which reveals the magnetism is mainly induced by the electron spin in 3p orbitals. Meanwhile, one can find that the 3p orbit–spin splitting of Si-doped

Comparing a porphyrin- and a coumarin-based dye adsorbed on NiO(001)

• Sara Freund,
• Antoine Hinaut,
• Nathalie Marinakis,
• Edwin C. Constable,
• Ernst Meyer,
• Catherine E. Housecroft and
• Thilo Glatzel

Beilstein J. Nanotechnol. 2019, 10, 874–881, doi:10.3762/bjnano.10.88

• light in the visible region of the sun spectrum. The photons are absorbed by the dye molecules leading to the excitation of an electron from the highest occupied molecular orbital (HOMO) to the lowest unoccupied molecular orbital (LUMO) of the dye and subsequent injection into the conduction band (CB

• first step towards the design of tandem solar cells with two photoactive electrodes [17][18]. In p-type DSSCs, the charge transfer is in the opposite direction to that in n-type devices. Holes are injected from the highest occupied molecular orbital (HOMO) of the dye to the valence band (VB) of the

Co-doped MnFe₂O₄ nanoparticles: magnetic anisotropy and interparticle interactions

• Bagher Aslibeiki,
• Parviz Kameli,
• Hadi Salamati,
• Giorgio Concas,
• Maria Salvador Fernandez,
• Alessandro Talone,
• Giuseppe Muscas and
• Davide Peddis

Beilstein J. Nanotechnol. 2019, 10, 856–865, doi:10.3762/bjnano.10.86

• general increment of the anisotropy. The Co2+ ions produced a marked magneto-crystalline contribution to the anisotropy in the spinel structure, more than Mn2+ and Mn3+ ions. Indeed, the crystal field does not entirely quench its orbital magnetic moment, allowing for a spin–orbital coupling responsible

Electronic properties of several two dimensional halides from ab initio calculations

• Mohamed Barhoumi,
• Ali Abboud,
• Lamjed Debbichi,
• Moncef Said,
• Torbjörn Björkman,
• Dario Rocca and
• Sébastien Lebègue

Beilstein J. Nanotechnol. 2019, 10, 823–832, doi:10.3762/bjnano.10.82

• with density functional theory (DFT) [27] were conducted to study the physical and chemical properties of bulk BiOX compounds as a complement to experiments [28]. In 2006, Zhang et al. [17] calculated the electronic structure of bulk BiOCl with the tight-binding linear muffin-tin orbital (TB-LMTO) code