Deterministic placement of ultra-bright near-infrared color centers in arrays of silicon carbide micropillars

• Stefania Castelletto,
• Abdul Salam Al Atem,
• Faraz Ahmed Inam,
• Hans Jürgen von Bardeleben,
• Sophie Hameau,
• Ahmed Fahad Almutairi,
• Gérard Guillot,
• Shin-ichiro Sato,
• Alberto Boretti and
• Jean Marie Bluet

Beilstein J. Nanotechnol. 2019, 10, 2383–2395, doi:10.3762/bjnano.10.229

• 900 nm, which is reduced to 20 because of the broad emission of the center and average values of CE = 31 and τbulk/τpillar = 0.92. The experimental values vary from pillar to pillar with FE = 3–20 and τbulk/τpillar = 0.77–0.92. The discrepancy between the experimental results and the simulation

• ) Optical microscopy and SEM images of various steps highlighted in the top row. (i) Proton irradiation SRIM simulation, with H+ stopping line (Rp); (ii) schematics of the vacancy locations in the material. (iii) SEM image of a single pillar. (a–c) Room-temperature PL spectra of the pillars and the gap area

• in the pillar (for the longest pillar lifetime measured), τbulk/τpillar, is 0.77. Finite-element method simulation for a pillar of 4.3 µm height and a dipole orientation 8° off the c-axis. Two geometries of the pillars are considered, cylindrical (circles) and conical (triangles). (a) Radiation

Design of a nanostructured mucoadhesive system containing curcumin for buccal application: from physicochemical to biological aspects

• Sabrina Barbosa de Souza Ferreira,
• Gustavo Braga,
• Évelin Lemos Oliveira,
• Jéssica Bassi da Silva,
• Hélen Cássia Rosseto,
• Lidiane Vizioli de Castro Hoshino,
• Mauro Luciano Baesso,
• Wilker Caetano,
• Craig Murdoch,
• Helen Elizabeth Colley and
• Marcos Luciano Bruschi

Beilstein J. Nanotechnol. 2019, 10, 2304–2328, doi:10.3762/bjnano.10.222

• evaporator. Therefore, the incorporation kinetic profile was carried out at 25 and 37 °C, for simulation of the temperature of CUR incorporation by the second and the first preparation method, respectively. Furthermore, the analysis at 37 °C results in the condition where P407 micelles are well-structured

Dynamics of superparamagnetic nanoparticles in viscous liquids in rotating magnetic fields

• Nikolai A. Usov,
• Ruslan A. Rytov and
• Vasiliy A. Bautin

Beilstein J. Nanotechnol. 2019, 10, 2294–2303, doi:10.3762/bjnano.10.221

• SAR values of the order of 400–500 W/g can be obtained in a rotating magnetic field with a frequency f = 400 kHz and a moderate magnetic field amplitude H0 = 100 Oe. Keywords: magnetic hyperthermia; magnetic nanoparticles; numerical simulation; rotating magnetic field; specific absorption rate

• magnetic hyperthermia. As Figure 7b shows, in this case SAR values of about 400–600 W/g can be obtained over a wide range of nanoparticle diameters, D = 20–30 nm. Conclusion In this paper the dynamics of superparamagnetic nanoparticles in a viscous fluid in RMFs is studied using both numerical simulation

• in magneto-dynamics (MD) approximation are shown in slide 2. Numerical simulation results for the dynamics of vectors α and n in different modes are given in slides 3–5. The dynamics of vectors α and n for modes 1, 2, and 3 are shown in slides 3, 4, and 5, respectively. Supporting Information File

Four self-made free surface electrospinning devices for high-throughput preparation of high-quality nanofibers

• Yue Fang and
• Lan Xu

Beilstein J. Nanotechnol. 2019, 10, 2261–2274, doi:10.3762/bjnano.10.218

• . Simulation of electric field The distribution of the electric field between the solution reservoir and the collector in the four different self-made FSE devices was simulated using the Maxwell 3D software. The simulations were carried out using the following experimentally realized parameters: the copper

• -value. The quality of the nanofibers prepared by the MBE, MFSE, OSFSE and SSFSE methods was compared to each other, and it could be found that the quality of the nanofibers obtained by the SSFSE approch was highest, in line with the results of the electric field simulation. Yield of PAN nanofibers

• devices, designed to obtain high-quality PAN nanofibers in large quantities. Using the Maxwell 3D software, the spinning mechanisms of the four FSE devices were studied by simulation of the electric field distribution, which is very import in the FSE process. The simulation results showed that 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

• catalyzing the formation of sulfur species [21][22], indicating a potential application for Li–S batteries. Previous simulation results show that the binding energy of the edge active sites of defect-rich MoS2 and Li2S is much greater than the binding energy of the base plane, which is very helpful for the

Nontoxic pyrite iron sulfide nanocrystals as second electron acceptor in PTB7:PC₇₁BM-based organic photovoltaic cells

• Olivia Amargós-Reyes,
• José-Luis Maldonado,
• Omar Martínez-Alvarez,
• María-Elena Nicho,
• José Santos-Cruz,
• Juan Nicasio-Collazo,
• Irving Caballero-Quintana and
• Concepción Arenas-Arrocena

Beilstein J. Nanotechnol. 2019, 10, 2238–2250, doi:10.3762/bjnano.10.216

• simulation are derived from the experimental data (Figure 8c). More precisely, Rs is related to the overall resistance of the device influencing the Jsc value. Rrec is associated with the charge carrier recombination processes in the device. In general, higher Rrec values are better for the devices [60]. C

Liquid crystal tunable claddings for polymer integrated optical waveguides

• José M. Otón,
• Manuel Caño-García,
• Fernando Gordo,
• Eva Otón,
• Morten A. Geday and
• Xabier Quintana

Beilstein J. Nanotechnol. 2019, 10, 2163–2170, doi:10.3762/bjnano.10.209

• simulation example of a directional coupler with an LC tunable cladding is shown in Figure 2. The dimensions and refractive indices, shown in the inset, have been chosen as typical values for organic PWGs and LCs. The curves show the effect of varying the LC effective refractive index from 1.50 to 1.58 in a

• of which can be modified by external control, or an optical switch, such as those shown by the arrows, in which all the power is transferred to either output. A practical realization of the above scheme is shown in Figure 3. The dimensions and refractive indices are similar to those in the simulation

Nitrogen-vacancy centers in diamond for nanoscale magnetic resonance imaging applications

• Alberto Boretti,
• Lorenzo Rosa,
• Jonathan Blackledge and
• Stefania Castelletto

Beilstein J. Nanotechnol. 2019, 10, 2128–2151, doi:10.3762/bjnano.10.207

Improvement of the thermoelectric properties of a MoO₃ monolayer through oxygen vacancies

• Wenwen Zheng,
• Wei Cao,
• Ziyu Wang,
• Huixiong Deng,
• Jing Shi and
• Rui Xiong

Beilstein J. Nanotechnol. 2019, 10, 2031–2038, doi:10.3762/bjnano.10.199

• -principles calculations. The calculations of the electrical properties of the MoO3 monolayer are performed using density functional theory (DFT) as implemented in the Vienna ab initio simulation package (VASP) code [18][19]. We utilize the generalized gradient approximation (GGA) of the Perdew–Burke

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

• investigate the quantum transport of pure BP devices within the framework of combination of non-equilibrium Green’s function (NEGF) and density functional theory (DFT) [33][34]. The manuscript is organized as follows: In section “Simulation Details”, we show the pure zigzag and armchair BP nanodevices and

• obtained from the classical WKB approximation is provided. Finally, a conclusion of this manuscript is given. Simulation Details Figure 1a shows a schematic drawing of the proposed BP nanodevices, and Figure 1b and Figure 1c show the atomic structures of the two different pure BP nanodevices, in which

Long-term entrapment and temperature-controlled-release of SF₆ gas in metal–organic frameworks (MOFs)

• Hana Bunzen,
• Andreas Kalytta-Mewes,
• Leo van Wüllen and
• Dirk Volkmer

Beilstein J. Nanotechnol. 2019, 10, 1851–1859, doi:10.3762/bjnano.10.180

• simulations Theoretical calculations were performed in order to determine the activation energy parameters from atomistic simulation data. Briefly, the approach previously described for scanning the minimum energy path of xenon atoms crossing the small pore in MFU-4 [13] was adapted and further refined in

• parameters were held constant. All other atom positions were allowed to relax freely during the simulation. An example input file is provided as part of the Supporting Information File 1. The change of the total energy of all 200 configurations sampled during the linear transition of SF6 through the unit

• the fact that all calculated values formally correspond to a temperature of zero Kelvin. In the future, metadynamic MD simulation studies might be performed, which should take into account both the effects of different gas loading conditions as well as temperature-dependent lattice vibrations and

Giant magnetoresistance ratio in a current-perpendicular-to-plane spin valve based on an inverse Heusler alloy Ti₂NiAl

• Yu Feng,
• Zhou Cui,
• Bo Wu,
• Jianwei Li,
• Hongkuan Yuan and
• Hong Chen

Beilstein J. Nanotechnol. 2019, 10, 1658–1665, doi:10.3762/bjnano.10.161

• -polarized Ti2NiAl bulk and high spin polarization at the interface of the device. Therefore, Ti2NiAl/Ag/Ti2NiAl CPP-SV has great application potential in spintronic devices. Simulation Details The Ti2NiAl/Ag/Ti2NiAl device with four different atomic terminated interfaces was geometrically optimized by

• utilizing a density functional theory (DFT)-based Vienna ab-initio simulation package (VASP) [31][32]. Ti (3d24s2), Ni (3d84s2), Al (3s23p1) and Ag (4d105s1) were chosen to be the valence electron configurations. The exchange-correlation interaction is described by the Perdew–Burke–Ernzerhof (PBE

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

• result from the fixed boundary conditions [29]. The total energy loss of the projectile after perforation is taken as the penetration energy (Ep), which is about 1329 eV. According to a previous work, a graphene nanosheet (with a similar simulation setting) shows a penetration energy of around 2118 eV

• variation of its morphology. In this regard, we apply the same simulation settings to other types of GY (with an impact velocity of 2 km/s), namely β-, γ- and 6612-GY. We found that β- and 6612-GY show smaller penetration energy values than α-GY (ca. 1200 eV and ca. 1066 eV, respectively), and γ-GY exhibits

• to be transferred at a faster rate, thus, a better energy dissipation or delocalization is expected during impact. In this regard, we track the location of the highest stress during the simulation and estimate the elastic stress wave velocity (perpendicular to the fixed boundaries). As listed in

Growth of lithium hydride thin films from solutions: Towards solution atomic layer deposition of lithiated films

• Ivan Kundrata,
• Karol Fröhlich,
• Lubomír Vančo,
• Matej Mičušík and
• Julien Bachmann

Beilstein J. Nanotechnol. 2019, 10, 1443–1451, doi:10.3762/bjnano.10.142

• resonating in a fluid. The standard approximations for gases do not apply, and since both the surface and the fluid repeatedly changed, a more complex simulation would be necessary to obtain all the parameters necessary for converting frequency to mass [21][22]. Therefore the frequency change is shown

Direct observation of oxygen-vacancy formation and structural changes in Bi₂WO₆ nanoflakes induced by electron irradiation

• Hong-long Shi,
• Bin Zou,
• Zi-an Li,
• Min-ting Luo and
• Wen-zhong Wang

Beilstein J. Nanotechnol. 2019, 10, 1434–1442, doi:10.3762/bjnano.10.141

• the pattern indexing based on the symmetry of Figure 4c1. The electrostatic site potentials of Bi2WO6 calculated via the Fourier method. Supporting Information Supporting Information File 248: Thickness determination via HRTEM simulation. Acknowledgements We thank Guling Zhang for useful discussions

Nanoscale spatial mapping of mechanical properties through dynamic atomic force microscopy

• Zahra Abooalizadeh,
• Leszek Josef Sudak and
• Philip Egberts

Beilstein J. Nanotechnol. 2019, 10, 1332–1347, doi:10.3762/bjnano.10.132

• the step edge. Thus, the measured properties are a result of contaminant-free step edges. In another study [24], the width of the uncovered step edge of the HOPG surface was evaluated in both experiment and simulation. In this study, both results were compared with the topography at the step predicted

• by simple rigid-body geometry. Comparison between the simulation results and the rigid body model suggested that increased elastic deformation of the step as the tip scanned over the step edge resulted in the increased step width observed in the simulations compared to that predicted by the rigid

• body model. The study showed that the topography of the uncovered atomic steps can be correlated to tip size and that this correlation is affected by the deformation of the atomic steps. The origin of the difference between the simulation and experimental observations in this case was a result of the

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

• regime, the simulated images were calculated by Fourier transformation of an electron wave that acquires a phase shift according to an ideal sinusoidal or saw-tooth shaped phase mask. Critical simulation parameters were taken from the experiment. For example, the focal length for the C2 lens was

• calculated from the spacing of the diffracted beams and the amplitude and offset thickness were taken from the TEM images (Figure 5c,d), respectively. The sinusoidal-shaped pattern shows good agreement with the simulation (Figure 8b), whereas a larger deviation is observable for the saw-tooth pattern (Figure

• = −2, l = −1 and l = 2. These discrepancies can be attributed to the noticeable deviation from the ideal saw-tooth thickness pattern and the simple simulation model used (see also Supporting Information File 4, Figure S2). In Figure 8d the azimuthally averaged experimental intensities of the diffracted

On the relaxation time of interacting superparamagnetic nanoparticles and implications for magnetic fluid hyperthermia

• Andrei Kuncser,
• Nicusor Iacob and
• Victor E. Kuncser

Beilstein J. Nanotechnol. 2019, 10, 1280–1289, doi:10.3762/bjnano.10.127

• static and time-dependent micromagnetic simulations. Keywords: magnetic hyperthermia; magnetic nanoparticles; magnetic relaxation time; micromagnetic simulation; Introduction Magnetic relaxation phenomena in nanoparticulate systems are under intensive investigation today, especially due to their

• ][17]. The investigation of the relaxation mechanism can be therefore performed by the simulation of the experimentally obtained T(t) curves (adiabatic-like) through the theoretical T(t) dependence obtained by integration of Equation 6, under the condition that the material-dependent parameters for the

• bidimensional arrangement from those leading to the results reported in Figure 1, and therefore, rather a qualitative agreement should be expected between simulation and experiment. In this particular case, the volume fraction (as a measure of the particle density) will be computed as the volume occupied by

Alloyed Pt₃M (M = Co, Ni) nanoparticles supported on S- and N-doped carbon nanotubes for the oxygen reduction reaction

• Stéphane Louisia,
• Yohann R. J. Thomas,
• Pierre Lecante,
• Marie Heitzmann,
• M. Rosa Axet,
• Pierre-André Jacques and
• Philippe Serp

Beilstein J. Nanotechnol. 2019, 10, 1251–1269, doi:10.3762/bjnano.10.125

• coherence length is close to 2.3 nm, which gives a measurement of the average size of crystalline domains. To accurately evaluate the actual cell parameter, thus the average composition, a simulation was performed from a model derived from pure Pt (spherical NPs, 2 nm in diameter). To obtain a good

• larger after washing (2.6 nm) than before washing (2.3 nm). In that case, a correction factor of 1.5% should be applied to obtain a good agreement between the experimental results and a simulation performed from a model derived from pure Pt (spherical NP, 2 nm in diameter). From the TEM images, the mean

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

• in CPD and propose a simple model for interpreting the local surface potential at the steps with the help of surface charge redistribution, in analogy to the Smoluchowski effect, and the local dipole moment of surface atoms supported by the DFT simulation. Experimental The experiments were carried

• , which is higher than that at the step. This is consistent with the higher drop in CPD voltage across the step. For simulation details see Supporting Information File 1. Conclusion We performed CPD measurements around the steps on a TiO2(110)-(1 × 1) surface after O2 exposure using KPFM to investigate

• model for interpreting the local surface potential at the steps that combines the upward dipole moment, in analogy to the Smoluchowski effect, and the local atomic dipole moment. Blue arrows indicate the direction of the local atomic dipole moment. DFT simulation of the local electrostatic potential for

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

• electronic properties of Y(OH)3 crystals, density functional theory-based calculations were also performed using the projector augmented wave (PAW) potentials as implemented in the Vienna ab initio simulation package (VASP) [44][45][46][47]. For the exchange-correlation part of the functional, the

Influence of dielectric layer thickness and roughness on topographic effects in magnetic force microscopy

• Alexander Krivcov,
• Jasmin Ehrler,
• Marc Fuhrmann,
• Tanja Junkers and
• Hildegard Möbius

Beilstein J. Nanotechnol. 2019, 10, 1056–1064, doi:10.3762/bjnano.10.106

• . The position of the tip dipole is assumed to be at the half radius of the tip [17]. Cross section simulation of MFM phase The first scan of MFM measurements provides a topographic image displaying a convolution of the tip and the nanoparticle [24]. The topographic cross section is simulated by using a

• dipole representing the nanoparticle can be calculated for each horizontal position of the tip as follows: where a is the distance between the dipoles, h is the height of the topography and z is the lift height. Figure 6 shows a simulation of both forces, capacitive (dotted purple line in Figure 6) and

• positive phase shift above the nanoparticle. However, weak attractions are expected in a ring around the nanoparticles because the magnetic signal is broader than the topographical signal (the half width of the magnetic signal is ca. 100 nm and that of the electric signal is ca. 60 nm in this simulation

Experimental study of an evanescent-field biosensor based on 1D photonic bandgap structures

• Jad Sabek,
• Francisco Javier Díaz-Fernández,
• Luis Torrijos-Morán,
• Zeneida Díaz-Betancor,
• Ángel Maquieira,
• María-José Bañuls,
• Elena Pinilla-Cienfuegos and
• Jaime García-Rupérez

Beilstein J. Nanotechnol. 2019, 10, 967–974, doi:10.3762/bjnano.10.97

• measurements and FDTD simulations, thus making this simulation method appropriate for characterizing evanescent field photonic sensors with a high accuracy. In order to fulfill the requirement of having a very thin biorecognition layer, we implemented a biofunctionalization protocol in which we combined a

• (FDTD) simulations have been carried out by using CST Microwave Studio simulation software. The biofunctionalization of the photonic sensors using the light-assisted immobilization process developed by our group [9][10][13], started with a cleaning of the SOI photonic chip using piranha solution (H2SO4

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

• , In, La), the chlorides (XOCl and X′FCl with X = Ac, Al; X′ = Ba, Bi), and the iodides (XOI with X = Bi, La, Sc, Y). Computational Details Our present investigation of the electronic properties of the 2D halides employs density functional theory (DFT) as implemented in the Vienna ab initio simulation

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

• Li–S batteries. Simulation Details The same simulation method and models of [26] were used in the present work. All spin-polarized DFT calculations were performed with the Vienna ab initio simulation package (VASP) [42] plane-wave simulations. Electron–ion interaction and electron exchange