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

• group P4mm (no. 99) for those cells corresponding to “min”, “TS”, and “centre”; cubic space group Pm−3m for the “start/end” configuration). Again, the experimental lattice parameter a = 21.697 Å was retained during all calculations. The two different correction methods were included in all DFT

The impact of crystal size and temperature on the adsorption-induced flexibility of the Zr-based metal–organic framework DUT-98

• Simon Krause,
• Volodymyr Bon,
• Hongchu Du,
• Rafal E. Dunin-Borkowski,
• Ulrich Stoeck,
• Irena Senkovska and
• Stefan Kaskel

Beilstein J. Nanotechnol. 2019, 10, 1737–1744, doi:10.3762/bjnano.10.169

• cluster of 1.5 nm, which is in good agreement with the lattice parameter and the inter-cluster distance of the DUT-98op crystal structure (Supporting Information File 1, Figure S8). The regular arrangement of the clusters indicates a high symmetry that matches the tetragonal symmetry in DUT-98op. In

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

• . In most cases, the cation distribution of stoichiometric bulk Mn-ferrite is demonstrated as where A and B denote tetrahedral and octahedral sites in spinel structure [25]. A higher amount of Mn in B sites has been shown to reduce the lattice parameter to 8.4 Å in 7.5 nm MnFe2O4 nanoparticles [26

• nanoscale, contributing to the effective cation distribution [26][27]. The difference in radius between Mn2+ (0.80 Å) and Mn3+ (0.66 Å) reduces the average lattice parameter. On the other hand, Co2+ randomly substitutes the two cations, but it has an intermediate radius of 0.74 Å, which on average does not

• affect the lattice parameter to a large extent, as experimentally observed in our samples. TEM analysis shows a regular morphology of the NPs. All samples have spherical particles of uniform size distribution as in the examples provided in Figure 2 for C0 and C100 samples. Despite some aggregation, it is

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

• be reliable in other similar studies [58]. The bulk cell parameter for silver has the value of 4.08 Å (experimental value). The theoretical value for the bulk cell parameter obtained by using the BH functional and plane-wave calculations was 4.10 Å [51]. Our tests on total energy versus lattice

• parameter lead to a value close to 4.095 Å. We used a 3 × 3 Monkhorst–Pack grid for the integrals in the Brillouin zone for the transversal direction while the periodicity along the Z-axis was modeled with a single k-point. Our initial tests indicates that the employment of a 4 × 4 grid leads to a

Outstanding chain-extension effect and high UV resistance of polybutylene succinate containing amino-acid-modified layered double hydroxides

• Adam A. Marek,
• Vincent Verney,
• Christine Taviot-Gueho,
• Grazia Totaro,
• Laura Sisti,
• Annamaria Celli and
• Fabrice Leroux

Beilstein J. Nanotechnol. 2019, 10, 684–695, doi:10.3762/bjnano.10.68

• straightforward way from the position of the first (00l) reflection indexed as (003), leading here to a value of ≈8.79 Å as expected for a nitrate-containing LDH. The position of the (110) reflection at high angles, near 2θ = 60° for Cu Kα radiation, allows the value of the lattice parameter a to be determined

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

• adsorption effect as: where t = 2.7 eV is the carbon–carbon tight-binding overlap energy. The E0 is described as the on-site energy, t′ is the overlapping energy between the AGNR and gas molecule (AGNR–gas hopping integral parameter), aC–C is the C–C bond length (aC–C = 1.42 Å), b is lattice parameter and

pH-mediated control over the mesostructure of ordered mesoporous materials templated by polyion complex micelles

• Emilie Molina,
• Mélody Mathonnat,
• Jason Richard,
• Patrick Lacroix-Desmazes,
• Martin In,
• Philippe Dieudonné,
• Thomas Cacciaguerra,
• Corine Gérardin and
• Nathalie Marcotte

Beilstein J. Nanotechnol. 2019, 10, 144–156, doi:10.3762/bjnano.10.14

• wt % DHBC: lattice parameter (d0), pore diameter (dpore), full width at half maximum of the pore size distribution (∆d1/2), mesoporous volume (Vmeso), external surface area (Sext) of the particles and particle size (dparticle). Chemical composition of the as-synthesized hybrid materials synthesized

Hydrogen-induced plasticity in nanoporous palladium

• Markus Gößler,
• Eva-Maria Steyskal,
• Markus Stütz,
• Norbert Enzinger and
• Roland Würschum

Beilstein J. Nanotechnol. 2018, 9, 3013–3024, doi:10.3762/bjnano.9.280

• an increase in the lattice parameter of the α-phase. α-phase straining – strain overshoot The strain overshoot visible in Figure 3, Figure 5 and Figure 7 can be explained by the aforementioned straining of the α-phase (see previous section) as discussed in the following. The overshooting effect is

Size-selected Fe₃O₄–Au hybrid nanoparticles for improved magnetism-based theranostics

• Maria V. Efremova,
• Yulia A. Nalench,
• Eirini Myrovali,
• Anastasiia S. Garanina,
• Ivan S. Grebennikov,
• Polina K. Gifer,
• Maxim A. Abakumov,
• Marina Spasova,
• Makis Angelakeris,
• Alexander G. Savchenko,
• Michael Farle,
• Natalia L. Klyachko,
• Alexander G. Majouga and
• Ulf Wiedwald

Beilstein J. Nanotechnol. 2018, 9, 2684–2699, doi:10.3762/bjnano.9.251

• . Since magnetite (Fe3O4) and maghemite (γ-Fe2O3) are structurally similar, XRD alone does not provide an accurate discrimination between the two phases. As listed in Table 1, the lattice parameter approaches bulk Fe3O4 (a = 0.8397 nm) rather than bulk γ-Fe2O3 (a = 0.8347 nm) with increasing NP size [31

• as the mean ± SD, **p < 0.01, ***p < 0.001 (one-way ANOVA). Results of the structural and morphological characterization by TEM and XRD. The NP size distribution, volume fraction of Fe3O4 and Au, lattice parameter (a), and crystallite size are listed. Mass fraction of Fe3O4 and Au in the samples, as

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

• unsolved, namely the control over exchange interactions and tunneling between two donors, which presents a peculiar oscillatory behavior as the dopants relative positions vary at the scale of the lattice parameter. Such behavior is due to the valley degeneracy in the conduction band of silicon, and does

Thickness-dependent photoelectrochemical properties of a semitransparent Co₃O₄ photocathode

• Malkeshkumar Patel and
• Joondong Kim

Beilstein J. Nanotechnol. 2018, 9, 2432–2442, doi:10.3762/bjnano.9.228

• ° corresponds to the (311) planes of cubic Co3O4 with a d-spacing of 2.411 Å, in agreement with the crystallographic open database file COD-9005888. According to this XRD pattern, the Co3O4 material has a lattice parameter of a = 8.09 Å (cubic, a = b = c). The XRD peaks at 18.90°, 31.20°, 44.73°, 59.30°, and

Magnetic properties of Fe₃O₄ antidot arrays synthesized by AFIR: atomic layer deposition, focused ion beam and thermal reduction

• Juan L. Palma,
• Alejandro Pereira,
• Raquel Álvaro,
• José Miguel García-Martín and
• Juan Escrig

Beilstein J. Nanotechnol. 2018, 9, 1728–1734, doi:10.3762/bjnano.9.164

• obtained, so a hole diameter of 70 nm is a good choice. Concerning the lattice parameter, the close proximity of neighboring holes may induce some issues since regions affected by the tail of the Gaussian-like section of the ion beam may overlap [29][30]. In order to avoid such effects, we have chosen

• lattice parameter values at least three times larger than the hole diameter. According to the magnetic measurements, the initial Fe2O3 film is paramagnetic at room temperature, whilst after thermal transformation the obtained Fe3O4 film is ferrimagnetic. Figure 4 shows the representative hysteresis curves

• increases with increasing the lattice parameter of the array and by applying the magnetic field along the direction of the second-neighbor holes. This means that the coercivity increases with increasing space between the holes in the direction in which the external magnetic field is applied. Of course, this

Toward the use of CVD-grown MoS₂ nanosheets as field-emission source

• Geetanjali Deokar,
• Nitul S. Rajput,
• Junjie Li,
• Francis Leonard Deepak,
• Wei Ou-Yang,
• Nicolas Reckinger,
• Carla Bittencourt,
• Jean-Francois Colomer and
• Mustapha Jouiad

Beilstein J. Nanotechnol. 2018, 9, 1686–1694, doi:10.3762/bjnano.9.160

• to the (002) and (004) planes of 2H-MoS2 [18]. However, a slightly higher interplanar distance of 0.63 nm near the edges (in agreement with plane-view TEM) was also observed. It indicates that the NSs possess a slightly different lattice parameter due to the crystal confinement at the top end

Thermoelectric current in topological insulator nanowires with impurities

• Sigurdur I. Erlingsson,
• Jens H. Bardarson and
• Andrei Manolescu

Beilstein J. Nanotechnol. 2018, 9, 1156–1161, doi:10.3762/bjnano.9.107

• first look at the longitudinal part of Equation 1 in the absence of a magnetic field If this Hamiltonian is discretized on a lattice with the lattice parameter a the spectrum will be where . The value of λ can be set by the condition that the Taylor expansion of (ε±(k))2 contains no quartic term, which

• maximizes the region showing linear dispersion. This condition is fulfilled when For zero magnetic field we choose the lattice parameter a = 0.02 R, which ensures that the first ten states calculated via the lattice model with the λ2 term deviate by less than 1% from those obtained with the continuum model

Electro-optical interfacial effects on a graphene/π-conjugated organic semiconductor hybrid system

• Karolline A. S. Araujo,
• Luiz A. Cury,
• Matheus J. S. Matos,
• Thales F. D. Fernandes,
• Luiz G. Cançado and
• Bernardo R. A. Neves

Beilstein J. Nanotechnol. 2018, 9, 963–974, doi:10.3762/bjnano.9.90

• less than 10 meV/Å. We used two supercell types in our calculations. The first one was built with hexagonal symmetry and a lattice parameter of a = 23.82 Å. In this case, the molecules are considered isolated atop graphene. We also used a rectangular supercell with sides of 34.95 and 8.64 Å (see Figure

Anchoring Fe₃O₄ nanoparticles in a reduced graphene oxide aerogel matrix via polydopamine coating

• Błażej Scheibe,
• Radosław Mrówczyński,
• Natalia Michalak,
• Karol Załęski,
• Michał Matczak,
• Mateusz Kempiński,
• Zuzanna Pietralik,
• Mikołaj Lewandowski,
• Stefan Jurga and
• Feliks Stobiecki

Beilstein J. Nanotechnol. 2018, 9, 591–601, doi:10.3762/bjnano.9.55

• the lattice parameter and decrease of the C–C bond strength due to anchored Fe3O4 nanoparticles or Fe doping at the defect sites. At lower excitation energies, the FWHMG values were comparable to those of rGO reference sample (within the range of the measurement error). The FWHMD values differed along

Refractive index sensing and surface-enhanced Raman spectroscopy using silver–gold layered bimetallic plasmonic crystals

• Somi Kang,
• Sean E. Lehman,
• Matthew V. Schulmerich,
• An-Phong Le,
• Tae-woo Lee,
• Stephen K. Gray,
• Rohit Bhargava and
• Ralph G. Nuzzo

Beilstein J. Nanotechnol. 2017, 8, 2492–2503, doi:10.3762/bjnano.8.249

• distribution, and the design rules of the PC optical elements (in terms of the lattice parameter and the size of the features of the nanoholes) is found to be an effective approach to optimizing the response in multispectral and SERS-based sensing. To illustrate the properties of these devices, the optical

Molecular dynamics simulations of nanoindentation and scratch in Cu grain boundaries

• Shih-Wei Liang,
• Ren-Zheng Qiu and
• Te-Hua Fang

Beilstein J. Nanotechnol. 2017, 8, 2283–2295, doi:10.3762/bjnano.8.228

• adjustable parameters governing the interaction among atoms which were determined from the experimental cohesive energy, lattice parameter, bulk modulus, and elastic constant values, respectively. The parameters for the Cu–Cu interaction were r0 = 2.5 Å, ξ = 1.224 eV, A = 0.0855 eV, p = 10.96, and q = 2.278

Low-temperature CO oxidation over Cu/Pt co-doped ZrO₂ nanoparticles synthesized by solution combustion

• Amit Singhania and
• Shipra Mital Gupta

Beilstein J. Nanotechnol. 2017, 8, 1546–1552, doi:10.3762/bjnano.8.156

• smaller lattice parameter. The ionic radius of Zr4+ (0.86 Å) is larger than both that of Cu2+ (0.73 Å) and that of Pt2+ (0.80 Å), which resulted in a decrease of the lattice parameter from 5.1250 Å [20] to 5.0994 Å on the addition of Cu and Pt. This showed that during solution combustion Cu2+ and Pt2

Structural properties and thermal stability of cobalt- and chromium-doped α-MnO₂ nanorods

• Romana Cerc Korošec,
• Polona Umek,
• Alexandre Gloter,
• Jana Padežnik Gomilšek and
• Peter Bukovec

Beilstein J. Nanotechnol. 2017, 8, 1032–1042, doi:10.3762/bjnano.8.104

• parameters a and c were extracted from the XRD patterns (Table 1). Interestingly, the lattice parameter a systematically decreases with increasing reaction temperature for all three reaction batches (undoped, cobalt- and chromium-doped) while the lattice parameter c does not show any dependence on the

• reaction temperature. In addition, a significant difference was observed in the lattice parameter a of the cobalt-doped samples synthesized at 90 °C. The XANES results (see below) indicate lower oxidation states of both manganese and cobalt in this sample. This is most probably the reason for the larger

• lattice parameter a. Next, morphological studies of the samples were conducted by field emission scanning microscopy (FE-SEM) and transmission electron microcopy (TEM). As revealed in the SEM images, Co-90 and Co-130 possess two degrees of hierarchy: (i) nanorods as a primary structure that (ii) form

Modeling of the growth of GaAs–AlGaAs core–shell nanowires

• Qian Zhang,
• Peter W. Voorhees and
• Stephen H. Davis

Beilstein J. Nanotechnol. 2017, 8, 506–513, doi:10.3762/bjnano.8.54

• heterostructure are to deposit materials with lattice parameters different from that of the wires, such as growing a Ge shell on a Si nanowire [1], so that the quantum dots form as a result of stresses generated by the lattice parameter mismatch. Recently, GaAs has been used as substrates to deposit AlGaAs on

Nitrogen-doped twisted graphene grown on copper by atmospheric pressure CVD from a decane precursor

• Ivan V. Komissarov,
• Nikolai G. Kovalchuk,
• Vladimir A. Labunov,
• Ksenia V. Girel,
• Olga V. Korolik,
• Mikhail S. Tivanov,
• Algirdas Lazauskas,
• Mindaugas Andrulevičius,
• Tomas Tamulevičius,
• Viktoras Grigaliūnas,
• Šarunas Meškinis,
• Sigitas Tamulevičius and
• Serghej L. Prischepa

Beilstein J. Nanotechnol. 2017, 8, 145–158, doi:10.3762/bjnano.8.15

• angle θ. For small θ values [48] where a is the lattice parameter of graphene (2.46 Å), is the reduced Planck’s constant, vF is the Fermi velocity in monolayer graphene (106 m/s) and Elaser is the laser energy. Within this approach we obtain θ = 13.4° and 11.9° for the laser excitation wavelengths of

Solvent-mediated conductance increase of dodecanethiol-stabilized gold nanoparticle monolayers

• Patrick A. Reissner,
• Jean-Nicolas Tisserant,
• Antoni Sánchez-Ferrer,
• Raffaele Mezzenga and
• Andreas Stemmer

Beilstein J. Nanotechnol. 2016, 7, 2057–2064, doi:10.3762/bjnano.7.196

• of the first peak, q1, from the structure factor of a 2D hexagonal packing, the lattice parameter, a, was evaluated from the relation a = 2π/(q1cos 30°). The lattice parameter obtained by SAXS evaluation matches the SEM measurement for the EtOH immersed sample and deviates for the pristine monolayer

Ferromagnetic behaviour of ZnO: the role of grain boundaries

• Boris B. Straumal,
• Svetlana G. Protasova,
• Andrei A. Mazilkin,
• Eberhard Goering,
• Gisela Schütz,
• Petr B. Straumal and
• Brigitte Baretzky

Beilstein J. Nanotechnol. 2016, 7, 1936–1947, doi:10.3762/bjnano.7.185

• overall solubility of this second component. If we add a second component B into lattice of a matrix A, the lattice parameter of A would change (like the increase of the lattice parameter of ZnO after adding cobalt atoms, Figure 7a [46]). If the bulk solubility limit csb is reached, a second phase will

• appear in addition to the first one, and the lattice parameter stops to change and remains constant with a further increase of the concentration of B. However, the atoms of the second component that are segregated in GBs cannot build the lattice of a second phase. As a result, the second phase would

• appear not at csb but later, at higher concentrations of B. This is well visible in Figure 7b where the dependence of ZnO lattice parameter is shown for different grain sizes and Mn contents [26][47]. The steepest curve is for the single crystal. The csb value for Mn in ZnO lattice is only about 7 atom

Influence of hydrothermal synthesis parameters on the properties of hydroxyapatite nanoparticles

• Sylwia Kuśnieruk,
• Jacek Wojnarowicz,
• Agnieszka Chodara,
• Tadeusz Chudoba,
• Stanislaw Gierlotka and
• Witold Lojkowski

Beilstein J. Nanotechnol. 2016, 7, 1586–1601, doi:10.3762/bjnano.7.153

• the results of the lattice parameters of synthesized HAp. The highest value of the a lattice parameter was found for Type 1 HAp. Type 1 hydroxyapatite was obtained by a precipitation method at room temperature, where the quantity of CO2 dissolved in water is the greatest (increase in a direction), and

• into corresponding changes in the lattice parameters. Hence, lowering the a/c ratio would mean a reduction in the a lattice parameter and a simultaneous increase in the c lattice parameter, making it more beneficial than an increased a/c ratio, which efficiently reduces the crystallinity response [50