Nonadiabatic superconductivity in a Li-intercalated hexagonal boron nitride bilayer

• Kamila A. Szewczyk,
• Izabela A. Domagalska,
• Artur P. Durajski and
• Radosław Szczęśniak

Beilstein J. Nanotechnol. 2020, 11, 1178–1189, doi:10.3762/bjnano.11.102

• ] and quantum information technology [44][45]. Currently, the most promising research seems to be the properties of the superconducting state in Li-intercalated hexagonal boron nitride bilayer (Li-hBN) compounds. Based on DFT calculations, it has been shown that the critical temperature (TC) of the

• resistance), the crossover to superconductivity (50% of the normal resistance), and the confinement of vortices, respectively. The important question is whether the Li-hBN bilayer system yield the high critical temperature that was suggested from DFT calculations (TC = 25 K) [41]. We think that this not the

• is quantified by the so-called Eliashberg function (α2F(ω)). The form of the Eliashberg function for a specific physical system can be determined theoretically through DFT calculations [58], or experimentally using the data provided by tunnel experiments [59][60]. The electron correlations (the

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

• chemical signal. In addition, it has been shown that the 2JPP coupling constant values decrease when the electron-withdrawing power of the substituents decreases [55]. The density functional theory (DFT) calculations on free and Au-complexed P=N–P=S linkages have shown that a charge is transferred from the

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

• , we corroborate this assignment by simulating constant-height dI/dV maps of a free, flat-lying molecule. We first calculated the gas-phase electronic structure using density functional theory (DFT) calculations with the B3PW91 functional and the 6-31g(d,p) basis set as implemented in the Gaussian 09

• LUMO with the double U-shape being in very good agreement with the calculations of the tunneling matrix element. The very same signatures in the conductance map at 0.64 V suggest that this resonance stems from the LUMO as well. The DFT calculations show that the LUMO is non-degenerate. Hence, we can

• essentially shows the same elliptical shapes of the molecules as the STM image recorded in the electronic gap (Figure 4a). Our DFT calculations suggest that the next higher unoccupied orbitals lie 3 eV above the LUMO and show a pattern of nodal planes that are absent in the experiment. Additionally, given the

A new photodetector structure based on graphene nanomeshes: an ab initio study

• Babak Sakkaki,
• Hassan Rasooli Saghai,
• Ghafar Darvish and
• Mehdi Khatir

Beilstein J. Nanotechnol. 2020, 11, 1036–1044, doi:10.3762/bjnano.11.88

• Abstract Recent experiments suggest graphene-based materials as candidates in future electronic and optoelectronic devices. In this paper, we propose to investigate new photodetectors based on graphene nanomeshes (GNMs). Density functional theory (DFT) calculations are performed to gain insight into

• makes it suitable for optical devices. Keywords: absorption spectra; DFT calculations; graphene nanomesh; graphene nanoribbon; photodetectors; Introduction Graphene monolayers with honeycomb crystal structure have unique electrical and optical properties and have received a lot of attention recently

• ]. In this paper, for the first time, we study a new GNM-based photodetector using computational modeling. In order to do a complete device simulation, we initially perform ab initio DFT calculations to investigate the electronic and optical properties of the several materials used in devices channels

Three-dimensional solvation structure of ethanol on carbonate minerals

• Hagen Söngen,
• Ygor Morais Jaques,
• Peter Spijker,
• Christoph Marutschke,
• Stefanie Klassen,
• Ilka Hermes,
• Ralf Bechstein,
• Lidija Zivanovic,
• John Tracey,
• Adam S. Foster and
• Angelika Kühnle

Beilstein J. Nanotechnol. 2020, 11, 891–898, doi:10.3762/bjnano.11.74

• isolated ethanol molecule on calcite obtained with DFT calculations [13]. Consequently, the hydrocarbon chains of the ethanol molecules point away from the surface. This results in one ethanol molecule per CaCO3 at the calcite (10.4) surface. The ordered first layer of ethanol molecules above the calcite

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

• [6], CuPc [7][8][9][10], ZnPc [11], FePc [12] and H2Pc [13]), while their nonplanar counterparts such as SnPc have been rarely probed [14]. Spectroscopy studies or density functional theory (DFT) calculations of molecular species adsorbed onto titanium dioxide can be an arduous task, especially for

• assume that the shape asymmetry of SnPc may also appear as a result of the presence of the surrounding molecules, or it can arise from the corrugated nature of the rutile (110) surface including its defects. To confirm the identification of Sn-up and Sn-down geometries, we performed DFT calculations. A

Hexagonal boron nitride: a review of the emerging material platform for single-photon sources and the spin–photon interface

• Stefania Castelletto,
• Faraz A. Inam,
• Shin-ichiro Sato and
• Alberto Boretti

Beilstein J. Nanotechnol. 2020, 11, 740–769, doi:10.3762/bjnano.11.61

• at 685 nm and 767 nm showed two resonant excitation wavelengths of 494 nm and 528 nm. DFT calculations suggest that the wide range of PL emission from UV to NIR is attributed to different types of defect structures. However, the single-photon emission from UV and NIR peaks has not been demonstrated

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

• characterized with NMR (1H, 13C) and electro-spray ionisation mass spectroscopy (ESIMS) the results of which can be found in Supporting Information File 1 (Figures S1–S4). Several methods were used to investigate the properties of the ligands in the absence of the perovskite as reference. DFT calculations were

• Information File 1, Figure S18. DOI for dissolved functionalized 3D particles and free ligands in MeOD. 1H NMR spectra can be seen in the Supporting Information File 1, Figure S21. Supporting Information NMR, ESIMS, UV–vis (kinetic) and PESA measurements, and DFT calculations of the free ligands; UV–vis

Atomic-resolution imaging of rutile TiO₂(110)-(1 × 2) reconstructed surface by non-contact atomic force microscopy

• Daiki Katsube,
• Shoki Ojima,
• Eiichi Inami and
• Masayuki Abe

Beilstein J. Nanotechnol. 2020, 11, 443–449, doi:10.3762/bjnano.11.35

• the symmetric Ti2O3 model based on DFT calculations [24]. These two structural models have been widely accepted. Mochizuki et al. reported total reflection high-energy positron diffraction results for the (1 × 2) surface, which supported the asymmetric Ti2O3 model [25]. In contrast, our previous study

DFT calculations of the structure and stability of copper clusters on MoS₂

• Cara-Lena Nies and
• Michael Nolan

Beilstein J. Nanotechnol. 2020, 11, 391–406, doi:10.3762/bjnano.11.30

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

• calculation, we performed an empirical WKB fitting with parameters obtained from the DFT calculations to predict the pressure-dependent conductance of pure BP devices at larger scales. Using the WKB method, the conductance GWKB can be estimated empirically by [46][47][48][49][50] where A and B are two

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

• electron-donor TTF ligand is studied in detail by means of different spectroscopic techniques and density functional theory (DFT) calculations. Importantly, gas sorption measurements demonstrate that sorption capacity is maintained after encapsulation of fullerenes, whereas the electrical conductivity is

• intermolecular contribution to the NCI surfaces was calculated by means of the INTERMOLECULAR keyword, and the VMD-1.9.3 software [65] was employed for graphical display. Molecular DFT calculations were performed for the C60@TTFTB system using the Gaussian-16.A03 suite of packages [66]. Hydrogen atoms were added

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

• with the CASTEP code [37] employing the PBE functional [38] and on-the-fly generated ultrasoft pseudopotentials (energy cutoff: 570 eV). Two different correction methods were included in all DFT calculations in order to account for dispersion interactions. The total energy values of these are shown in

• cluster DFT calculations, as described previously [44]. ESP values for the symmetry unique atoms of MFU-4 and SF6 are displayed in the Supporting Information File 1 in Figure S13. Prior to the potential energy scan, all atomic positions of the MFU-4 unit cell were fully relaxed at tight convergence

• 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

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

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

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

• 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

• plausible explanation and more careful study of this tendency is undertaken by means of DFT calculations vide infra. The tubular morphology of the SrxLa1−xS–TaS2 sample with 10 atom % Sr in the precursor was further confirmed by high-angle annular dark field (HAADF)-STEM analysis as shown in Figure 3 (top

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

• different impurity concentrations are marked by olive, gold, orange and blue dashed squares. We used the deviation of d1 and d2 between pristine phosphorene and doped phosphorene to describe the deformation induced by doping. Calculation method All density function theory (DFT) calculations using first

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

• 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

• is improved by using 1T'-MoS2 as additive in the cathodes [33][34][35][36][37]. Conclusion In conclusion, the anchoring effects of 2H-MoS2 and 1T'-MoS2 monolayers for Li–S batteries were investigated by using DFT calculations. It was found that the binding energies of Li2Sx absorbed on the 1T'-MoS2

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

• decisive for the magnetic moment of the adsorbate molecule. Conclusion We have presented a first-principles analysis of the physical properties of six transition-metal porphyrines adsorbed on a Ag(111) surface. Our DFT calculations are based on the exchange–correlation functionals developed for the study

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

• 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

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

Mo-doped boron nitride monolayer as a promising single-atom electrocatalyst for CO₂ conversion

• Qianyi Cui,
• Gangqiang Qin,
• Weihua Wang,
• Lixiang Sun,
• Aijun Du and
• Qiao Sun

Beilstein J. Nanotechnol. 2019, 10, 540–548, doi:10.3762/bjnano.10.55

• ), including Sc to Zn, Mo, Ru, Rh, Pd and Ag, supported on a boron nitride (BN) monolayer with boron vacancies, were investigated as electrocatalysts for the CO2 reduction reaction (CRR) using comprehensive density functional theory (DFT) calculations. The results demonstrate that a single-Mo-atom-doped boron

• (TM = Sc to Zn, Mo, Rh, Ru, Pd and Ag) anchored on the boron vacancy in a BN monolayer as electrocatalysts for CO2 conversion through comprehensive density functional theory (DFT) calculations. Based on the calculated results, single Mo doped onto a BN (Mo-doped BN) monolayer was selected as the

• was chosen as the SAC for the further investigation. CO2 electrocatalytic reduction The reaction mechanism of Mo-doped BN monolayer as a SAC for CRR was investigated via DFT calculations. The profile of the Gibbs free energy of the possible intermediates at each hydrogenation step is shown in Figure 3

Sub-wavelength waveguide properties of 1D and surface-functionalized SnO₂ nanostructures of various morphologies

• Venkataramana Bonu,
• Binaya Kumar Sahu,
• Arindam Das,
• Sankarakumar Amirthapandian,
• Sandip Dhara and
• Harish C. Barshilia

Beilstein J. Nanotechnol. 2019, 10, 379–388, doi:10.3762/bjnano.10.37

• 2.6 eV are assigned to band edge transitions. Earlier, it was shown from DFT calculations using an all-electron Gaussian approximation that formation of an acceptor state close to 1 eV above the valence band occurs due to the stable oxygen vacancies [31]. Thus, the above mentioned studies point out

• that the observed PL peaks at 1.84, 1.97, 2.1, 2.3, and 2.5 eV are seen as a result of transitions from shallow donor (SD) levels to acceptor level (Figure 8d). The peak at 2.75 eV is assigned to the band edge transition (Figure 8d). DFT calculations using the generalized gradient approximation (GGA

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

• capabilities using FePc molecules. Our results demonstrate the feasibility of high-resolution imaging. However, we find an inherent asymmetry of the N2O probe-particle adsorption on the tip apex, in contrast to a CO tip reference. These findings are consistent with DFT calculations of the N2O- and CO tip

• was estimated to be 3.5 Å. Based on this finding, we construct an atomic model of the three flat-lying N2O molecules on Au(111) and optimize it with total-energy DFT calculations. We find that the trimer is stabilized by electrostatic interactions between the N and O atoms of adjacent N2O molecules

• -decorated tip. In order to understand the chemical behavior of the N2O tips and compare them to the CO tips, we carried out DFT calculations of their electrostatic potential and total densities (see Methods for more detail). Figure 3 shows the calculated electrostatic potential (ESP) map for CO and N2O

Improved catalytic combustion of methane using CuO nanobelts with predominantly (001) surfaces

• Qingquan Kong,
• Yichun Yin,
• Bing Xue,
• Yonggang Jin,
• Wei Feng,
• Zhi-Gang Chen,
• Shi Su and
• Chenghua Sun

Beilstein J. Nanotechnol. 2018, 9, 2526–2532, doi:10.3762/bjnano.9.235

• (Hiden MS HPR20) with a secondary electron multiplier detector. Methane conversion was defined as: (influent concentration of CH4 − effluent concentration of CH4)/influent concentration of CH4 × 100%. Theoretical calculations Spin-polarized DFT calculations were performed under the generalized gradient