Tungsten disulfide-based nanocomposites for photothermal therapy

• Tzuriel Levin,
• Hagit Sade,
• Rina Ben-Shabbat Binyamini,
• Maayan Pour,
• Iftach Nachman and
• Jean-Paul Lellouche

Beilstein J. Nanotechnol. 2019, 10, 811–822, doi:10.3762/bjnano.10.81

• chemistry, thanks to an available valence electron in its 4f orbital. In our group, cerium was utilized in the complex form of ceric ammonium nitrate [(NH4)2Ce(IV)(NO3)6, or CAN]. In CAN the cerium ion is coordinated with six nitrate ligands through their oxygen atoms. CAN is a strong oxidizer, turning

Trapping polysulfide on two-dimensional molybdenum disulfide for Li–S batteries through phase selection with optimized binding

• Sha Dong,
• Xiaoli Sun and
• Zhiguo Wang

Beilstein J. Nanotechnol. 2019, 10, 774–780, doi:10.3762/bjnano.10.77

• , the binding energy decreases from 2.94 to 0.64 eV. The 1T'-MoS2 monolayer shows stronger trapping ability for Li2Sx than the 2H-MoS2 monolayer. The orbital-decomposed band structures of 2H-MoS2 and 1T'-MoS2 monolayers are shown in Figure 1c and Figure 1d, respectively. The unoccupied lowest conduction

• band of the 2H-MoS2 monolayer at the K point is dominated by the orbital, whereas that of 1T'-MoS2 monolayer is dominated by the dxy and orbitals. As the Li2Sx absorbed on the monolayer, electron transfers from Li2Sx to the unoccupied lowest states of the monolayer. The dxy and orbitals of the 1T

• '-MoS2 monolayer are lower in energy than the orbital of 2H-MoS2, thus leading to a stronger binding. Both 2H-MoS2 and 1T'-MoS2 monolayers show less trapping of S8 with a binding energy of 0.04 eV. The binding energies of Li2Sx on borophene are in the range from −1.00 to −3.00 eV [15] and on Ni-doped

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

• widely employed methods to correct SIE in xc classical-approximate functionals is the well-known DFT+U approach [60] (see Supporting Information File 1 for details). We applied the DFT+U corrections to the 3d orbital of the TM atom in all TMPP systems. For J we used the value of 0.2 eV (corresponding to

• ” positions shows that in the bridge position the 3d orbital at 1.3 eV above the Fermi level is relatively localized from an energetically point of view. At the “i” position it interacts with the silver substrate, leading to a very broad density of states that is in the vicinity of the Fermi level

• . Consequently, the spin-down states are occupied and the system has a non-zero magnetic moment. This effect is reversed for the deep orbital at −3.7 eV, which is localized (i.e., no coupling to energy bands of Ag) in the “i” states, while there is a clear interaction with the metallic substrate at the bridge

A carrier velocity model for electrical detection of gas molecules

• Ali Hosseingholi Pourasl,
• Sharifah Hafizah Syed Ariffin,
• Mohammad Taghi Ahmadi,
• Razali Ismail and
• Niayesh Gharaei

Beilstein J. Nanotechnol. 2019, 10, 644–653, doi:10.3762/bjnano.10.64

• armchair graphene nanoribbon based field effect transistor (AGNR-FET) is used as the sensor platform. Modelling and Formalism In this study, AGNR as a 1D carbon material that contains a pair of atoms in the unit cell is incorporated with the assumption that for each carbon atom there is only one orbital

• leading to the following Schrödinger equation [22]: where {ψm or (n)} is a column vector indicating the wave function in unit cell m (or n), Hnm is the Hamiltonian matrix and E is the energy. Based on a theory that uses one orbital (the s orbital) per carbon atom, a 2 × 2 matrix describing the conduction

Coexisting spin and Rabi oscillations at intermediate time regimes in electron transport through a photon cavity

• Vidar Gudmundsson,
• Hallmann Gestsson,
• Nzar Rauf Abdullah,
• Chi-Shung Tang,
• Andrei Manolescu and
• Valeriu Moldoveanu

Beilstein J. Nanotechnol. 2019, 10, 606–616, doi:10.3762/bjnano.10.61

• the z-axis, perpendicular to the two-dimensional quantum wire, inserted to break the spin and possible orbital degeneracies of the states in order to guarantee stability of the results. We use GaAs parameters with m* = 0.067me, κe = 12.4, and g* = −0.44. The small external magnetic field, Bext, and

• single-particle components, their probability distribution in the contact area of the short quantum wire, and depends on their energy and the density of states of the leads at the corresponding energy. The leads are quasi-1D with a sharply peaked density of states near the subband bottoms. Orbital

Quantification and coupling of the electromagnetic and chemical contributions in surface-enhanced Raman scattering

• Yarong Su,
• Yuanzhen Shi,
• Ping Wang,
• Jinglei Du,
• Markus B. Raschke and
• Lin Pang

Beilstein J. Nanotechnol. 2019, 10, 549–556, doi:10.3762/bjnano.10.56

• a largely only intramolecular nuclear motion that is not simultaneously IR active. This has been suggested to give rise to an only minimal change in deformation potential, i.e., a negligible change in the molecular frontier orbital energy [14][15][16][17]. Choosing such a vibrational mode as an

Integration of LaMnO_3+δ films on platinized silicon substrates for resistive switching applications by PI-MOCVD

• Raquel Rodriguez-Lamas,
• Dolors Pla,
• Odette Chaix-Pluchery,
• Benjamin Meunier,
• Fabrice Wilhelm,
• Andrei Rogalev,
• Laetitia Rapenne,
• Xavier Mescot,
• Quentin Rafhay,
• Hervé Roussel,
• Michel Boudard,
• Carmen Jiménez and
• Mónica Burriel

Beilstein J. Nanotechnol. 2019, 10, 389–398, doi:10.3762/bjnano.10.38

• the orthorhombic mode. At higher wavenumbers, a shift can be observed from the Ag and B2g orthorhombic modes centred at 495 and 614 cm−1, respectively, to the broad Jahn–Teller bands characteristic of mixed-valence manganites with Mn3+/Mn4+ charge and orbital disorder [30], i.e., the first one at ca

Transport signatures of an Andreev molecule in a quantum dot–superconductor–quantum dot setup

• Zoltán Scherübl,
• András Pályi and
• Szabolcs Csonka

Beilstein J. Nanotechnol. 2019, 10, 363–378, doi:10.3762/bjnano.10.36

• splitter device. The setup is shown in Figure 1a. It consists of two QDs, each of them tunnel-coupled to its own normal (N) lead, and a common superconducting lead (SC). The Hamiltonian of the system is: We assume that the level spacings of the dots are large, i.e., each QD has a single spinful orbital

Nitrous oxide as an effective AFM tip functionalization: a comparative study

• Taras Chutora,
• Bruno de la Torre,
• Pingo Mutombo,
• Jack Hellerstedt,
• Jaromír Kopeček,
• Pavel Jelínek and
• Martin Švec

Beilstein J. Nanotechnol. 2019, 10, 315–321, doi:10.3762/bjnano.10.30

• shows the four peripheral benzene rings, the inner pyrrole groups and a signature of the metal atom at the center. In the STM images both tips detect a dominating electron tunneling contribution of the central Fe molecular orbital at the Fermi level [31] and also the overall shape of the molecule. The

Two-dimensional semiconductors pave the way towards dopant-based quantum computing

• José Carlos Abadillo-Uriel,
• Belita Koiller and
• María José Calderón

Beilstein J. Nanotechnol. 2018, 9, 2668–2673, doi:10.3762/bjnano.9.249

• four possible orbital states (see Supporting Information File 1). We label the expectation values of the Hamiltonian for these states in increasing order E1, E2, E3 and E4, and assign a spin hamiltonian to this problem if such that only the two lowest levels are relevant at low temperatures, and the

Directional light beams by design from electrically driven elliptical slit antennas

• Shuiyan Cao,
• Eric Le Moal,
• Quanbo Jiang,
• Aurélien Drezet,
• Serge Huant,
• Jean-Paul Hugonin,
• Gérald Dujardin and
• Elizabeth Boer-Duchemin

Beilstein J. Nanotechnol. 2018, 9, 2361–2371, doi:10.3762/bjnano.9.221

• ., elliptical spirals, in order to control the optical orbital angular moment of the emitted light beams [50][51]. Experimental Figure 10 shows a schematic representation of the experimental setup. It consists of a commercial STM head (JPK Instruments, NanoWizard 3) mounted on top of an inverted optical

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

• without doping, thereby avoiding all dopant-related issues mentioned above. Such conductivity can be induced by an energy offset (ΔE) of the same electronic states (lowest unoccupied molecular orbital (LUMO) or highest occupied molecular orbital (HOMO)) between different regions of the same usn-Si system

• of information on h-DFT accuracy as compared to experiment, details of UPS measurements and NEGF are contained in Supporting Information File 1. Experimental h-DFT material calculations Hybrid-DFT calculations were carried out in real space with a molecular orbital basis set (MO-BS) and both Hartree

The role of adatoms in chloride-activated colloidal silver nanoparticles for surface-enhanced Raman scattering enhancement

• Nicolae Leopold,
• Andrei Stefancu,
• Krisztian Herman,
• István Sz. Tódor,
• Stefania D. Iancu,
• Vlad Moisoiu and
• Loredana F. Leopold

Beilstein J. Nanotechnol. 2018, 9, 2236–2247, doi:10.3762/bjnano.9.208

• cross-section of the adsorbed molecule. The charge-transfer electronic transition can be explained as follows [8][12][13][14]: The chemical mechanism of SERS involves the absorption of a photon and the excitation of an electron from the Fermi level of the metallic nanoparticle (M) to the LUMO orbital

Influence of the thickness of an antiferromagnetic IrMn layer on the static and dynamic magnetization of weakly coupled CoFeB/IrMn/CoFeB trilayers

• Deepika Jhajhria,
• Dinesh K. Pandya and
• Sujeet Chaudhary

Beilstein J. Nanotechnol. 2018, 9, 2198–2208, doi:10.3762/bjnano.9.206

• measurements) in Equation 2 to obtain g and 4πMeff values as fitting parameters [41][44]. The resulting g values in the films (Figure 4b) are comparable to the already reported g-factor values for CoFeB thin films, and the higher values are associated with larger orbital contributions due to the presence of

Interaction-induced zero-energy pinning and quantum dot formation in Majorana nanowires

• Samuel D. Escribano,
• Alfredo Levy Yeyati and
• Elsa Prada

Beilstein J. Nanotechnol. 2018, 9, 2171–2180, doi:10.3762/bjnano.9.203

• some critical Zeeman field without the expected oscillatory pattern [12][19][24][25]. Several mechanisms have been proposed to account for the reduction or lack of oscillations, such as smooth confinement [21][26][27][28], strong spin–orbit coupling [29], position-dependent pairing [30], orbital

• Majorana energy splitting. Different mechanisms can reduce this splitting, such as interactions with the environment as studied here, smooth potential or gap profiles [21][26][27][28][30], or orbital magnetic effects [31], and still leave the Majorana overlap unaffected. The behavior of the Majorana wave

Spin-coated planar Sb₂S₃ hybrid solar cells approaching 5% efficiency

• Pascal Kaienburg,
• Benjamin Klingebiel and
• Thomas Kirchartz

Beilstein J. Nanotechnol. 2018, 9, 2114–2124, doi:10.3762/bjnano.9.200

• Sb2S3 cells by the polymer is to a large extent parasitic [27]. The applied polymers differ in band gap as can be seen from the measured absorption spectra in Figure 4c and the position of the highest occupied molecular orbital (HOMO). The HOMO of Sb2S3 obtained from ultraviolet photon spectroscopy (UPS

A scanning probe microscopy study of nanostructured TiO₂/poly(3-hexylthiophene) hybrid heterojunctions for photovoltaic applications

• Laurie Letertre,
• Roland Roche,
• Olivier Douhéret,
• Hailu G. Kassa,
• Denis Mariolle,
• Nicolas Chevalier,
• Łukasz Borowik,
• Philippe Dumas,
• Benjamin Grévin,
• Roberto Lazzaroni and
• Philippe Leclère

Beilstein J. Nanotechnol. 2018, 9, 2087–2096, doi:10.3762/bjnano.9.197

• , irrespective of the location where the excitons are generated, they will be able to reach the TiO2/P3HT-COOH interface, and dissociate by transferring an electron from P3HT into the conduction band of TiO2. An accumulation of holes in the highest occupied molecular orbital (HOMO) of P3HT and electrons in the

• illumination. Evac, Ec, Ev, Ef and Φ stand for vacuum level, conduction band, valence band, Fermi level and workfunction, respectively. HOMO and LUMO mean highest occupied molecular orbital and lowest unoccupied molecular orbital, respectively. (a) 400 × 400 nm2 AFM height image obtained in air on a TiO2/P3HT

Metal-free catalysis based on nitrogen-doped carbon nanomaterials: a photoelectron spectroscopy point of view

• Mattia Scardamaglia and
• Carla Bittencourt

Beilstein J. Nanotechnol. 2018, 9, 2015–2031, doi:10.3762/bjnano.9.191

• , the latter has only two neighboring carbon atoms to form two σ-bonds. One electron occupies the pz-orbital and the other two form an electron lone pair without occupying the π*-band. Therefore, pyridinic nitrogen does not behave as an electron dopant. Instead, the pyridinic vacancy complex has a hole

• decreases with all types of nitrogen species, but graphitic nitrogen and Stone–Wales defects are more efficient than pyridinic nitrogen. In fact, the latter was shown to have a negligible occupation of the π*-anti-bonding orbital, due to its two-fold coordination and the lone-pair electrons, in contrast to

• because the energy difference between the Fermi level and the unoccupied 2p orbital state in the adsorbed oxygen molecule is reduced. Furthermore, the ORR pathway in the presence of nitrogen is a four-electron reduction process, instead of the less efficient two-electron process in the pristine graphene

Numerical analysis of single-point spectroscopy curves used in photo-carrier dynamics measurements by Kelvin probe force microscopy under frequency-modulated excitation

• Pablo A. Fernández Garrillo,
• Benjamin Grévin and
• Łukasz Borowik

Beilstein J. Nanotechnol. 2018, 9, 1834–1843, doi:10.3762/bjnano.9.175

• molecular orbital of the molecule to the lowest unoccupied molecular orbital in the case of organic photovoltaics), thus leaving a hole behind that can be considered as a positive charge. Recombination is the opposed process where negative and positive charges recombine and are annihilated. In both cases

A visible-light-controlled platform for prolonged drug release based on Ag-doped TiO₂ nanotubes with a hydrophobic layer

• Caihong Liang,
• Jiang Wen and
• Xiaoming Liao

Beilstein J. Nanotechnol. 2018, 9, 1793–1801, doi:10.3762/bjnano.9.170

• solution placed in 10 mL centrifuge tubes to wash off the Zn2+ substance loosely attached to the surfaces. The sample was placed into plastic centrifuge tubes. Then the surfaces were immersed in 5 mL of PBS at room temperature with orbital shaking. 5 mL of solution was taken after specific interval times

A zero-dimensional topologically nontrivial state in a superconducting quantum dot

• Pasquale Marra,
• Alessandro Braggio and
• Roberta Citro

Beilstein J. Nanotechnol. 2018, 9, 1705–1714, doi:10.3762/bjnano.9.162

• consider a semiconducting quantum dot in a magnetic field B and coupled with two superconducting leads, as shown in Figure 1. We assume that the only effect of the magnetic field is the lifting of the spin degeneracy via the Zeeman effect, and we neglect orbital effects of the field. Moreover, we assume

Free-radical gases on two-dimensional transition-metal disulfides (XS₂, X = Mo/W): robust half-metallicity for efficient nitrogen oxide sensors

• Chunmei Zhang,
• Yalong Jiao,
• Fengxian Ma,
• Sri Kasi Matta,
• Steven Bottle and
• Aijun Du

Beilstein J. Nanotechnol. 2018, 9, 1641–1646, doi:10.3762/bjnano.9.156

• . The binding position and adsorption energy are analyzed in detail. In terms of the projected density of states (PDOS) and orbital contribution, our results offer a deep insight into the Fermi-level pinning mechanism. In addition, we expand the calculations to other 2D layered materials including GaS

• . However, they failed to point out the spin-polarized Fermi-level pinning in gas/2D nanomaterial system. Based on this, we take the single-layer WS2 as an example to elucidate the different Fermi-level pinning processes of adsorption of NO and NO2. The spin orbital-resolved band structures are simulated

• (Figure 3) and the Fermi level of the adsorbed gas (NO and NO2)/WS2 nanomaterial system is pinned around the lowest unoccupied molecular orbital (LUMO) or highest occupied molecular orbital (HOMO) of the adsorbed gas molecules. The PDOS for WS2 with adsorbed NO indicates that the W and S atoms have no

Robust topological phase in proximitized core–shell nanowires coupled to multiple superconductors

• Tudor D. Stanescu,
• Anna Sitek and
• Andrei Manolescu

Beilstein J. Nanotechnol. 2018, 9, 1512–1526, doi:10.3762/bjnano.9.142

• lowest energy states are localized on the outer edges of the shell, which strongly inhibits the orbital effects of the longitudinal magnetic field that are detrimental to Majorana physics. Using a tight-binding model of coupled parallel chains, we calculate the topological phase diagram of the hybrid

• the crystal structure [27]. The finite cross section of the wires used in the experiments may generate additional phenomena, which are not captured by ideal 1D models. In particular, the orbital effects of the magnetic field, which is oriented parallel to the nanowire, may reduce or even destroy the

• stability of the Majorana modes [28]. Proximitized core–shell nanowires are slightly more complex systems recently shown [29] to have interesting Majorana physics that is practically immune to orbital effects. With a conductive shell and an insulating core, such heterostructures become tubular conductors

Excitation of nonradiating magnetic anapole states with azimuthally polarized vector beams

• Aristeidis G. Lamprianidis and
• Andrey E. Miroshnichenko

Beilstein J. Nanotechnol. 2018, 9, 1478–1490, doi:10.3762/bjnano.9.139

• into Fourier series with respect to the azimuthal angle γ. So, due to its 2π-periodicity, we have: , which is an expansion into modes with different orbital angular momentum m. Then, we can also perform the integration over the azimuthal angle analytically. This yields the simplified formula of

• condition . This implies that the orbital angular momentum m of the input beams before their focusing is bequeathed to the azimuthal quantum number of the multipolar expansion of the focused beams with respect to such a reference frame. This would mean, for example, that a focused beam with m = 3 would bear

• orbital angular momentum: m = 0, bears only multipoles of magnetic type for particles that are located over the optical axis. Moreover, it was also proven that if this particle has a rotational symmetry as well, it will only scatter multipoles of magnetic type. So, it will have a purely magnetic response

Predicting the strain-mediated topological phase transition in 3D cubic ThTaN₃

• Chunmei Zhang and
• Aijun Du

Beilstein J. Nanotechnol. 2018, 9, 1399–1404, doi:10.3762/bjnano.9.132

• %. Interestingly, the effect of spin–orbital coupling (SOC) is significant, leading to a band gap reduction of 0.26 eV in the ThTaN3 compound. Moreover, the strong SOC can turn ThTaN3 into a topological insulator with a large inverted gap up to 0.25 eV, which can be primarily attributed to the inversion between

• the d-orbital of the heavy element Ta and the p-orbital of N. Our results highlight a new 3D topological insulator with strain-mediated topological transition for potential applications in future spintronics. Keywords: Dirac cone; strain; ThTaN3; topological insulator; Introduction The ThTaN3

• , by tuning the SOC strength, we predict that the topological feature actually starts to show up at a 5% compressive strain. The strain-mediated topological phase transition in the perovskite ThTaN3 compound is attributed to band inversion between the d-orbital of the heavy elements and the p-orbital