Highly ordered mesoporous silica film nanocomposites containing gold nanoparticles for the catalytic reduction of 4-nitrophenol

• Mohamad Azani Jalani,
• Leny Yuliati,
• Siew Ling Lee and
• Hendrik O. Lintang

Beilstein J. Nanotechnol. 2019, 10, 1368–1379, doi:10.3762/bjnano.10.135

• give the d100 diffraction peaks at 2θ = 2.9° (entry 5, Figure 4a, plot (e)). Calculations of the interpore distance of the hexagonal structure showed a decrease from 3.9 nm to 3.6 nm at 210 °C (entry 2) and 230 °C (entry 3) as well as a decrease from 3.2 nm and 3.0 nm at 250 °C (entry 4) and 450 °C

• to the TEM images (Figure 5b), samples treated by calcination or thermal hydrogen reduction at 450 °C (Figure 6a(e) and 6b(e)) resulted in larger AuNPs (around 27 and 20 nm) than expected based on calculations. When thermal hydrogen reduction was applied at 210 °C, the crystallite size of the AuNPs

• 140 minutes. Summary of the d100 XRD peaks, d-spacing of mesoporous silica, the crystallite size based on calculations using Scherrer’s equation, and the surface plasmon resonance (SPR) peak maxima of the AuNPs after both types of heat treatments. Supporting Information Supporting Information File

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 amplitude response over the surface allows one to determine the elastic modulus of the surface through several specific steps of modeling and calculations. The first step involves the conversion of the measured amplitude response to the effective normal stiffness [10], while effective stiffness is

• of the sample of unknown modulus, is the effective elastic modulus of the calibration sample, αtest is the normalized contact stiffness of the unknown sample, and αcal is the normalized contact stiffness of the calibration sample. The calibration sample in these calculations was a polycrystalline Nb

• . Figure 10 indicates the calculated elastic modulus through FMM experiments and calculations described in [31]. It is possible to see the very small contribution of viscoelastic effects in Figure 5b of the manuscript, which shows almost no variation in the phase as the tip traverses up and down the

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

• ], only the second method is used in this work. To pick up the molecule, the tip is approached above the ligand moiety. The ligand moiety is the most favorable site of binding between the phthalocyanine molecule and the sharp metallic electrode as confirmed by calculations [12]. We found that approching

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

• steps running along the [001], , and directions were observed [32][33][34][35], as shown in Figure 1. Density functional theory (DFT) calculations have provided the step configurations and their relative stabilities [36][37][38]. The steps have two types of structures: steps terminated with bridging

• the measurement of the surface potential in KPFM is expected to be smaller than that of the electrostatic potential of atomic species at the step edges. To clarify the influence of the orbit splitting for CPD, insights from DFT calculations are necessary. Comparison between <001> and <1−11> steps For

• free electrons than semiconductors. In this study there is not enough experimental evidence to conclude that the Smoluchowski effect is responsible for the observed effect; further experiments or theoretical investigations such as DFT calculations would be required. In addition to the Smoluchowski-like

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

• -micrometer-sized Y(OH)3:Eu3+ particles (as red phosphor) were synthesized in water at ambient conditions in ≤60 min reaction time. The doping ratio was controlled from 2.5–20 mol %. Additionally, first principle calculations were performed on Y(OH)3:Eu3+ to understand the preferable doping scenario and its

• method. The doping process and complete crystallization were achieved in 60 min. State-of-the-art first-principle calculations were performed on Y(OH)3:Eu3+ to investigate its crystallographic structure and resulting electronic and optical properties. In summary, a novel water-based, rapid, and simple

• 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

Pure and mixed ordered monolayers of tetracyano-2,6-naphthoquinodimethane and hexathiapentacene on the Ag(100) surface

• Robert Harbers,
• Timo Heepenstrick,
• Dmitrii F. Perepichka and
• Moritz Sokolowski

Beilstein J. Nanotechnol. 2019, 10, 1188–1199, doi:10.3762/bjnano.10.118

• ) surface that we will report below with that in the crystal. HTPEN is a moderate electron donor with ca. 1 eV larger ionization potential (IP) than TTT [19]. Our own DFT calculations based on the B3-LYP functional predict the HOMO at −5.38 eV and −4.39 eV for HTPEN and TTT, respectively (the latter being

• structure is very similar to that formed by TTT and TNAP on the Au(111) surface [17]. We propose that the charge transfer from the TTT and the HTPEN to the TNAP is thus also similar. For TTT and TNAP the details were derived from density functional theory calculations in ref. [17]. In addition, the mixed

Electroluminescence and current–voltage measurements of single-(In,Ga)N/GaN-nanowire light-emitting diodes in a nanowire ensemble

• David van Treeck,
• Johannes Ledig,
• Gregor Scholz,
• Jonas Lähnemann,
• Mattia Musolino,
• Abbes Tahraoui,
• Oliver Brandt,
• Andreas Waag,
• Henning Riechert and
• Lutz Geelhaar

Beilstein J. Nanotechnol. 2019, 10, 1177–1187, doi:10.3762/bjnano.10.117

• without the single-NW measurements introduced here, calculations of the actual current density per active NW in an ensemble device are limited in accuracy since it cannot be easily determined how many NWs actually participate in charge conduction. Conclusion In this study, we employed a specially equipped

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

• the backlight for non-emissive displays. The degradation of oxide-based TFTs under this kind of negative-bias-illumination-stress (NBIS) is a key issue that has been investigated over the last decade [6][7]. Despite all efforts to unveil the mechanisms of NBIS, such as first-principles calculations

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

• spectroscopy. Density functional theory calculations were carried out to support the experimental observations. Keywords: aberration-corrected STEM; DFT; misfit-layered compounds; nanotubes; Raman spectroscopy; Introduction Since their discovery in 1992 [1], inorganic nanotubes (INTs) have attracted the

• Sr content was undertaken. In particular, high-resolution transmission electron microscopy and Raman spectroscopy served as the main experimental tools to analyze these new nanotubes. Density functional theory (DFT) calculations were used to study the chemical bonding and the stability of the SrxLa1

• open electrode front-illuminated CCD camera cooled to −60 °C (Syncerity, HORIBA, USA). The system utilizes an open confocal microscope (Olympus BXFM) with a spatial resolution better than 1 μm. The measurements were done with the laser beam focused on a single nanotube at a time. DFT calculations All

CuInSe₂ quantum dots grown by molecular beam epitaxy on amorphous SiO₂ surfaces

• Henrique Limborço,
• Pedro M.P. Salomé,
• Rodrigo Ribeiro-Andrade,
• Jennifer P. Teixeira,
• Nicoleta Nicoara,
• Kamal Abderrafi,
• Joaquim P. Leitão,
• Juan C. Gonzalez and
• Sascha Sadewasser

Beilstein J. Nanotechnol. 2019, 10, 1103–1111, doi:10.3762/bjnano.10.110

• bandgap and in agreement with the distribution of sizes. A blue-shift of the luminescence is observed as the average size of the nanodots gets smaller, evidencing quantum confinement in all samples. By using simple quantum confinement calculations, we correlate the photoluminescence peak emission energy

• in more detail, simple quantum confinement calculations were carried out considering a hard wall spherical QD of radius R and the wetting layer as a hard wall quantum well (QW) of thickness L. The calculations consider the free exciton emission for the QD and QW, respectively. The first transition

• nanodots. According to Equation 2, the expected transition energy for the QW is in the range of 3.77 to 4.78 eV for the observed 1.3 nm thick WL, and drops to 2.18 to 2.49 eV for a 2 nm thick QW. The values of the parameters and the spread for the QW calculations were considered to be equal to the CuInSe2

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

• whereas the roughness of layers of several 100 nm thickness has no influence on the MFM phase signal. Although the idealized calculations neglect trapped charges on the dielectric layer the simulations reveal a significant reduction of capacitive coupling using a dielectric layer. Magnetic forces between

• SPION using a Gaussian topographic profile corresponding to a SPION with a diameter of 12 nm and a lift height of 20 nm. VCPD for the electrostatic force is 0.35 V. A tip volume magnetization of 4.5·10−15 A·m2 and a specific magnetization of the SPION of 80 A·m2·kg−1 were used for calculations of the

Correlation of surface-enhanced Raman scattering (SERS) with the surface density of gold nanoparticles: evaluation of the critical number of SERS tags for a detectable signal

• Vincenzo Amendola

Beilstein J. Nanotechnol. 2019, 10, 1016–1023, doi:10.3762/bjnano.10.102

• 100 s. Numerical calculations The local field, Eloc, was calculated with the discrete dipole approximation (DDA) method using the software DDSCAT 7.1 and the related DDFIELD code [44][45][46]. A nanoaggregate of Au nanoparticles was created with same structure taken from a representative TEM picture

• ][53][54]. This corresponds to a constellation of electromagnetic hot spots inside each nanoaggregate, where the local field enhancement is achieved in order to amplify the Raman signal of the adsorbed molecules by several orders of magnitude. This is further substantiated by numerical calculations of

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

• Ke Wang Hai Wang Min Zhang Yan Liu Wei Zhao Xidian University, No 2 Taibai Road, Xi'an, Shaanxi Province, 710071, China 10.3762/bjnano.10.100 Abstract In this paper, we employed first-principles calculations and chose Si and S atoms as impurities to explore the concentration-dependence of

• . According to the first-principles calculations, we find that the magnetic moment of doped phosphorene increases significantly with increasing the in-plane size of the supercell and reducing the impurity concentration, while the bandgap of doped phosphorene is opened due to the shrinking of the charge

• to the enhancement of volume, which leads to the differences of magnetism and electronic structure. Conclusion We have used first-principles calculations and changed the supercell size to estimate the impact of the dopant concentration on the electronic and magnetic properties of doped phosphorene

Fabrication of silver nanoisland films by pulsed laser deposition for surface-enhanced Raman spectroscopy

• Bogusław Budner,
• Mariusz Kuźma,
• Barbara Nasiłowska,
• Bartosz Bartosewicz,
• Malwina Liszewska and
• Bartłomiej J. Jankiewicz

Beilstein J. Nanotechnol. 2019, 10, 882–893, doi:10.3762/bjnano.10.89

• examine the influence of other deposition conditions on the structure of SNIFs produced. The applied laser fluence and the number of laser pulses affect the structural parameters of the obtained SNIFs, such as the size and spacing of the silver nanoislands. Calculations of the growth rate of silver

• procedure described in Supporting Information File 1. In our EF calculations we have assumed that the intensity of the Raman pMA signal on Pt increased due to the chemical factor of 102 and corrected the obtained EF values by this number [32][33]. The values of the EF of the Raman signal for SNIFs were

Periodic Co/Nb pseudo spin valve for cryogenic memory

• Nikolay Klenov,
• Yury Khaydukov,
• Sergey Bakurskiy,
• Roman Morari,
• Igor Soloviev,
• Vladimir Boian,
• Thomas Keller,
• Mikhail Kupriyanov,
• Anatoli Sidorenko and
• Bernhard Keimer

Beilstein J. Nanotechnol. 2019, 10, 833–839, doi:10.3762/bjnano.10.83

• memory applications. As a basis for a weak link we propose to use a periodic structure composed of ferromagnetic (F) layers spaced by thin superconductors (s). Our calculations based on the Usadel equations show that switching from parallel (P) to antiparallel (AP) alignment of neighboring F layers can

• and the thin superconductor spacers (see, e.g., [8]). To check this hypothesis we calculated the critical current of S/F/s/F/S and S/F/N/F/S Josephson junctions (Figure 1). The calculations were performed in the framework of the Usadel equation [17] with Kupriyanov–Lukichev conditions [18] in an

• AP alignments. The calculations were performed for the same set of parameters as in Figure 1. From Figure 2a it follows that the considered structure is a series connection of s/F1/s and s/F2/s Josephson junctions with the weakest link located in the middle of the structure. Figure 2b shows the

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

• , ferroelectric materials, storage materials, and pigments [25]. Siidra et al. [26] have investigated the synthesis and modular structural architectures of mineralogically inspired novel Pb oxyhalides. In parallel, theoretical works about these compounds were realized. For example, first-principles calculations

• quantum antiferromagnets TiOCl and TiOBr. Durig et al. [30][31] have investigated the vibrational properties and Raman intensities (RI) of several bulk oxyhalides CrOX (where X = F, Cl) using ab initio calculations. Additionally, Zhang et al. [32] have studied the stability of bulk BiOX compounds by

• performing phonon calculations. These studies were conducted on bulk materials but little is known on the structural and electronic properties of the corresponding isolated layers. By using a datamining procedure some halides were identified as possible 2D materials [14] but their dynamical stability and

Capillary force-induced superlattice variation atop a nanometer-wide graphene flake and its moiré origin studied by STM

• Loji K. Thomas and
• Michael Reichling

Beilstein J. Nanotechnol. 2019, 10, 804–810, doi:10.3762/bjnano.10.80

• manipulating graphene flakes on the surface [17]. According to calculations, the pressure within the meniscus could be large enough to cause small deformations in crystalline materials such as graphite [17][18]. Here we try to use the capillary force to displace a nanometer-wide graphene flake with the intent

• –surface meniscus [28] could be utilized to achieve a rotation of a nanometer-wide graphene flake and induce a change in its superlattice periodicity in real-time. The perfect agreement with calculations of the periodicities before and after rotation provides a direct experimental verification of the moiré

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

• batteries has been demonstrated as an effective way to overcome the shuttle effect and enhance the cycling stability. In this work, the anchoring effects of 2H-MoS2 and 1T'-MoS2 monolayers for Li–S batteries were investigated by using density functional theory calculations. It was found that the binding

• greatly improved the performance of Li–S batteries [22]. MoS2 has been used as anchoring material for LPSs to enhance the performance of Li–S batteries, when it is embedded into a sulfur-rich matrix cathode [23]. However, density functional theory (DFT) calculations showed that the LPSs are weakly bound

• (CBM) and valence band maximum (VBM) are located at the K point, which is consistent with previous DFT calculations [39]. 1T'-MoS2 is a narrow-bandgap semiconductor with a bandgap of 0.15 eV. Various intermediates, Li2Sx (x = 1–8), of LPSs were observed in Li–S batteries [40]. The optimized atomic

Features and advantages of flexible silicon nanowires for SERS applications

• Hrvoje Gebavi,
• Vlatko Gašparić,
• Dubravko Risović,
• Nikola Baran,
• Paweł Henryk Albrycht and
• Mile Ivanda

Beilstein J. Nanotechnol. 2019, 10, 725–734, doi:10.3762/bjnano.10.72

• time freezes the SiNW structure, making it impervious to immersion in liquid. Similar lacunar values for the three thickest samples are observed (Figure 9), analogous to the calculations of fractal dimension (Figure 8). Furthermore, the fractal dimension decreases after the immersions for thinner

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

• are detailed here as resulted from DFT calculations. Van der Waals interactions as well as the strong correlation in 3d orbitals of transition metals were taken into account in all calculations, including the structural relaxation. For each system we investigate four relative positions of the metallic

• including the van der Waals effect [51], rather than on the Grimme corrections. In order to catch the effect of strong electronic correlation specific to localized orbitals (such as 3d orbitals of transition metals in TMPPs) we included DFT+U corrections in our calculations. Our aim is to describe the

• and their derivatives on noble-metal surfaces. Computational Details The computational setup and calculations performed for the present study were similar to those used in our study on metal phthalocyanines adsorbed on a gold surface [29]. We used the “Siesta” code [52][53][54]. One main

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

• the presence of the gas molecules. Furthermore, the I–V characteristics and energy band structure of the AGNR sensor are simulated using first principle calculations to investigate the gas adsorption effects on these properties. To ensure the accuracy of the proposed model, the I–V characteristics of

• the AGNR sensor that are simulated based both on the proposed model and first principles calculations are compared, and an acceptable agreement is achieved. Keywords: armchair graphene nanoribbons; carrier velocity; gas sensor; I–V characteristics; molecular adsorption; Introduction The unique

• between the adsorbate and AGNR by introducing the hopping integral parameter (t′), was formulated. Then, the molecular adsorption effect on the carrier velocity was investigated in the form of current–voltage properties. The DFT calculations study was performed to further investigate gas molecule

Enhancement in thermoelectric properties due to Ag nanoparticles incorporated in Bi₂Te₃ matrix

• Srashti Gupta,
• Dinesh Chandra Agarwal,
• Bathula Sivaiah,
• Sankarakumar Amrithpandian,
• Kandasami Asokan,
• Ajay Dhar,
• Binaya Kumar Panigrahi,
• Devesh Kumar Avasthi and
• Vinay Gupta

Beilstein J. Nanotechnol. 2019, 10, 634–643, doi:10.3762/bjnano.10.63

• theoretical calculations for the introduction of metal nano-inclusions in TE materials. This theory predicts the band bending at the metal–semiconductor interface will allow for the transmission of high energy electrons along with a blocking of low energy electrons. This electron energy filter results in

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

• , but only in this regime dominated by strong nonequilibrium processes. In the earlier calculations the central system was a short quantum wire with parallel quantum dots of the same shape. The anisotropy of the system makes the first excitation of the even parity one-electron ground state to be an odd

Hydrophilicity and carbon chain length effects on the gas sensing properties of chemoresistive, self-assembled monolayer carbon nanotube sensors

• Juan Casanova-Cháfer,
• Carla Bittencourt and
• Eduard Llobet

Beilstein J. Nanotechnol. 2019, 10, 565–577, doi:10.3762/bjnano.10.58

• temperature. The extent of energy exchange between gas molecules and the surface of the sensors depends on surface rigidity and mass and also on the forces between the impinging gas molecules and the surface functional groups. Morris and co-workers employed ab initio calculations to estimate the interaction

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

• ]. Only the ω3 mode is thought to be sensitive to charge redistribution due to the nuclear motion of the S-atom with respect to metal substrate and phenyl ring [15]. DFT calculations (Gaussian 09 package) were performed based on benzenethiol bound to three silver atom clusters, for illustration, and the