Density functional theory study of Au-fcc/Ge and Au-hcp/Ge interfaces

• Olga Sikora,
• Małgorzata Sternik,
• Benedykt R. Jany,
• Franciszek Krok,
• Przemysław Piekarz and
• Andrzej M. Oleś

Beilstein J. Nanotechnol. 2023, 14, 1093–1105, doi:10.3762/bjnano.14.90

• order of magnitude as in other considered interfaces. Experimentally observed heterostructures In this section we present our results of ab initio calculations for the Au/Ge interfaces observed in experimentally grown gold nanoislands on a germanium substrate [23]. Available STEM-HAADF images

• heterostructure considered here, including the hcp phase of gold, is the most interesting one from the perspective of investigating new phases in nanoscale structures and their possible applications. It is, however, also the most challenging interface for our ab initio calculations. The mutual position of the

Transferability of interatomic potentials for silicene

• Marcin Maździarz

Beilstein J. Nanotechnol. 2023, 14, 574–585, doi:10.3762/bjnano.14.48

• availability of experimental data is actually limited to the silicene grown on supports, a pristine free-standing single-layer sheet of silicene has not yet been discovered [4][13]. Therefore, we must use ab initio calculations. Unfortunately, also ab initio calculations, most often DFT, differ in the

• cohesive energy, average bond length, average height, 2D elastic constants, as well as phonon data are determined here using a single consistent first-principles approach as described in the next section “Ab initio calculations”. These data were further considered as reference data and marked as “valueDFT

• [14]. Ab initio calculations The ab initio calculation methodology here is closely analogous to that used in [15]. Hence, its description is also very similar, that is, density functional theory (DFT) [16][17], ABINIT plane-wave approximation code [18][19], local density approximation (LDA) [20][21

Single-step extraction of small-diameter single-walled carbon nanotubes in the presence of riboflavin

• Polina M. Kalachikova,
• Anastasia E. Goldt,
• Eldar M. Khabushev,
• Timofei V. Eremin,
• Timofei S. Zatsepin,
• Elena D. Obraztsova,
• Konstantin V. Larionov,
• Liubov Yu. Antipina,
• Pavel B. Sorokin and
• Albert G. Nasibulin

Beilstein J. Nanotechnol. 2022, 13, 1564–1571, doi:10.3762/bjnano.13.130

• between the SWCNTs and gel media. Our experimental findings are supported by ab initio calculations demonstrating the impact of the riboflavin wrapping pattern around the SWCNTs on their interaction with the allyl dextran gel. Keywords: carbon nanotubes; photoluminescence spectroscopy; riboflavin; size

• ) reveals almost single (6,5)-chiral SWCNTs with traces of (7,3)-SWCNTs, which is in agreement with the UV–vis–NIR spectrum. Ab initio calculations of riboflavin binding to SWCNTs Papadimitrakopolous et al. showed that flavin mononucleotide selectively binds to (8,6)-nanotubes resulting in the formation of

Theoretical investigations of oxygen vacancy effects in nickel-doped zirconia from ab initio XANES spectroscopy at the oxygen K-edge

• Dick Hartmann Douma,
• Lodvert Tchibota Poaty,
• Alessio Lamperti,
• Stéphane Kenmoe,
• Abdulrafiu Tunde Raji,
• Alberto Debernardi and
• Bernard M’Passi-Mabiala

Beilstein J. Nanotechnol. 2022, 13, 975–985, doi:10.3762/bjnano.13.85

• energies up to 1.5 eV and γ = 0.8 eV for photon energies above 10 eV, with a linear variation in the intermediate photon range. These parameters are equal to those used in our previous ab initio calculations to reproduce experimental O K-edge XANES spectra in the case of iron-doped zirconia [27]. We regard

Self-assembly of C₆₀ on a ZnTPP/Fe(001)–p(1 × 1)O substrate: observation of a quasi-freestanding C₆₀ monolayer

• Guglielmo Albani,
• Michele Capra,
• Alessandro Lodesani,
• Alberto Calloni,
• Gianlorenzo Bussetti,
• Marco Finazzi,
• Franco Ciccacci,
• Alberto Brambilla,
• Lamberto Duò and
• Andrea Picone

Beilstein J. Nanotechnol. 2022, 13, 857–864, doi:10.3762/bjnano.13.76

• measurements and for modeling by ab initio calculations. Periodic and compact films are generally obtained when the molecules possess enough surface mobility, that is, when the diffusion energy (Ed) is low compared to the thermal energy kBT, where T is the substrate temperature and kB is the Boltzmann constant

Adsorption and self-assembly of porphyrins on ultrathin CoO films on Ir(100)

• Feifei Xiang,
• Tobias Schmitt,
• Marco Raschmann and
• M. Alexander Schneider

Beilstein J. Nanotechnol. 2020, 11, 1516–1524, doi:10.3762/bjnano.11.134

• -hexagonal layer with lattice parameter a2BL CoO = 3.0–3.1 Å [18]. STM images of both films show the positions of the oxygen atoms as bright protrusions [20]. Computational Methods Non-magnetic ab initio calculations were performed using the Vienna Ab-initio Simulation Package (VASP) [32] employing the PBE

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

• structure of large systems, which cannot be obtained from conventional ab initio methods. Results and Discussion Electrical and optical properties We first calculate the electronic properties of the GNR and GNM structures using ab initio calculations and then obtain the absorption spectrum of these

Gas sensing properties of individual SnO₂ nanowires and SnO₂ sol–gel nanocomposites

• Alexey V. Shaposhnik,
• Dmitry A. Shaposhnik,
• Sergey Yu. Turishchev,
• Olga A. Chuvenkova,
• Stanislav V. Ryabtsev,
• Alexey A. Vasiliev,
• Xavier Vilanova,
• Francisco Hernandez-Ramirez and
• Joan R. Morante

Beilstein J. Nanotechnol. 2019, 10, 1380–1390, doi:10.3762/bjnano.10.136

• composition and the structure of the material surface layer to be obtained, sometimes accompanied by ab initio calculations [41][42]. According to the dipole selection rules Sn M4,5 (3d) XANES spectra represent transitions from core 3d states to free p- and f-states in the conduction band. Oxygen K (1s

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

• 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

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

Intuitive human interface to a scanning tunnelling microscope: observation of parity oscillations for a single atomic chain

• Sumit Tewari,
• Jacob Bakermans,
• Christian Wagner,
• Federica Galli and
• Jan M. van Ruitenbeek

Beilstein J. Nanotechnol. 2019, 10, 337–348, doi:10.3762/bjnano.10.33

• give rise to interatomic forces) and take the forces as coming from parameterised equations that only depend on the interatomic distances. This is typically called a force-field simulation. A more accurate method would be obtained by using ab initio calculations that take into account both the nuclear

• and the electronic degrees of freedom. But these ab initio calculations are computationally very expensive and thus are not suitable for our purpose. The simulation we discuss in this article is only made for metallic systems, so in this case all the atoms involved are Au atoms. Here a semi-empirical

Silicene, germanene and other group IV 2D materials

• Patrick Vogt

Beilstein J. Nanotechnol. 2018, 9, 2665–2667, doi:10.3762/bjnano.9.248

• 2D layer properties, for example, via chemical functionalization or external fields. This could be efficiently utilized in a transistor, where the electronic band gap can then be tuned by the electric field applied perpendicular to the lattice plane. As an example, ab initio calculations have shown

Surface energy of nanoparticles – influence of particle size and structure

• Dieter Vollath,
• Franz Dieter Fischer and
• David Holec

Beilstein J. Nanotechnol. 2018, 9, 2265–2276, doi:10.3762/bjnano.9.211

• particle size. Different approaches, such as classical thermodynamics calculations, molecular dynamics simulations, and ab initio calculations, exist to predict this quantity. Generally, considerations based on classical thermodynamics lead to the prediction of decreasing values of the surface energy with

• be expected by the formation of a disordered or quasi-liquid layer at the surface. The atomistic approach, based either on molecular dynamics simulations or ab initio calculations, generally leads to values with an opposite tendency. However, it is shown that this result is based on an insufficient

• particle size is found. The main conclusion of this work is that surface energy values for the equivalent bulk materials should be used if detailed data for nanoparticles are not available. Keywords: ab initio calculations; classical thermodynamics; molecular dynamics simulation; surface energy; surface

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

• probe microscopy, optical spectroscopy (photoluminescence and Raman) and ab initio calculations. The graphene/RA interaction induces the formation of a well-organized π-conjugated self-assembled monolayer (SAM) at the interface. Such structural organization leads to the high optical emission efficiency

• monolayers across the graphene surface (Figure 1c, Figure 2b,d). Besides molecular structural configuration, the charge transfer within the graphene/RA hybrid has also been estimated via ab initio calculations. The results indicate that electrons are transferred from graphene to RA molecules, resulting in p

• estimated via Raman scattering experiment is of order of 1013 cm−2, consistent with the value predicted from ab initio calculations. Conclusion Organic semiconductor dyes and 2D materials are classes of materials which have enormous potential applications by themselves. The possibility of creating hybrid

Au₅₅, a stable glassy cluster: results of ab initio calculations

• Dieter Vollath,
• David Holec and
• Franz Dieter Fischer

Beilstein J. Nanotechnol. 2017, 8, 2221–2229, doi:10.3762/bjnano.8.222

• are only sparse experimental results. The Au55 cluster is an exception, since this cluster, consisting of a magic number of atoms, is very stable. Consequently, some experimental data are available for comparison with predictions obtained by ab initio calculations. There are a few “magic” numbers

• ab initio calculations were performed at T = 0 K, the limit at this temperature had to be calculated as yielding for the surface energy γ at T = 0 K: If a spherical geometry is assumed, using Vm = NA·ν/n = NA·ar/3n, where ν stands for the volume and n for the number of atoms of the particle, Equation

• -equilibrium, crystalline cluster changes its structure during heating from crystalline at 0 K to amorphous, probably glassy, at 300 K. This phase transformation is suggested based on the analysis of the average coordination numbers and the total energies. The data provided by our ab initio calculations

Adsorbate-driven cooling of carbene-based molecular junctions

• Giuseppe Foti and
• Héctor Vázquez

Beilstein J. Nanotechnol. 2017, 8, 2060–2068, doi:10.3762/bjnano.8.206

• notation for the parameter J. This value of J falls in the range of previous ab initio calculations [37][40] and ensures at the same time a relatively low effective temperature [40] of the junction even at high bias (1.2 V). A stronger damping parameter would dominate over the electronic contributions

Spin-dependent transport and functional design in organic ferromagnetic devices

• Guichao Hu,
• Shijie Xie,
• Chuankui Wang and
• Carsten Timm

Beilstein J. Nanotechnol. 2017, 8, 1919–1931, doi:10.3762/bjnano.8.192

• ]. The above proposed prototype of a molecular spin diode has been supported by ab initio calculations. Zhu et al. [63] have studied a biradical (5-bromo-2,4-dimethoxy-1,3-phenylene)bis(N-tert-butylnitroxide) molecule connected to two gold electrodes. The molecule is magnetic and spatially asymmetric

Adsorption and diffusion characteristics of lithium on hydrogenated α- and β-silicene

• Fadil Iyikanat,
• Ali Kandemir,
• Cihan Bacaksiz and
• Hasan Sahin

Beilstein J. Nanotechnol. 2017, 8, 1742–1748, doi:10.3762/bjnano.8.175

• , silicene exhibits a low-buckled structure. Although bulk silicon does not have a layered structure, syntheses of a 2D form of silicon via epitaxial growth on several metal substrates such as Ag(111) [5][20], Ir(111) [21], and ZrB2(0001) [22] were achieved. By performing ab initio calculations, Liu et al

• hydrogenated forms of α- and β-silicene phases on a Ag(111) surface using ab initio calculations within density functional theory. The paper is organized as follows: Computational methodology, hydrogenated structures of the silicene phases on Ag(111) surface, and the diffusion and adsorption characteristics of

Two-dimensional silicon and carbon monochalcogenides with the structure of phosphorene

• Dario Rocca,
• Ali Abboud,
• Ganapathy Vaitheeswaran and
• Sébastien Lebègue

Beilstein J. Nanotechnol. 2017, 8, 1338–1344, doi:10.3762/bjnano.8.135

• experimentally [17][18]. Also, arsenene and antimonene [19], SiS [20], and SnS, SnSe, GeS, and GeSe [21][22] compounds with a crystal structure similar to the one of phosphorene were investigated by ab initio calculations. The reliability of ab initio calculations to predict and characterize new two dimensional

Charge and heat transport in soft nanosystems in the presence of time-dependent perturbations

• Alberto Nocera,
• Carmine Antonio Perroni,
• Vincenzo Marigliano Ramaglia and
• Vittorio Cataudella

Beilstein J. Nanotechnol. 2016, 7, 439–464, doi:10.3762/bjnano.7.39

• the fluctuation–dissipation relation at the equilibrium, and they include the semiclassical corrections fundamental to treat the out-of-equilibrium regime. Of course, the Ehrenfest dynamics can be combined in a simpler way with ab initio calculations [75] of the electronic and/or vibrational systems

Synthesis and applications of carbon nanomaterials for energy generation and storage

• Marco Notarianni,
• Jinzhang Liu,
• Kristy Vernon and
• Nunzio Motta

Beilstein J. Nanotechnol. 2016, 7, 149–196, doi:10.3762/bjnano.7.17

Vibration-mediated Kondo transport in molecular junctions: conductance evolution during mechanical stretching

• David Rakhmilevitch and
• Oren Tal

Beilstein J. Nanotechnol. 2015, 6, 2417–2422, doi:10.3762/bjnano.6.249

• ascribed to metal–molecule bond rupture. This process can also lead to lower Kondo transport by reducing the coupling of the relevant molecular orbitals to at least one of the electrodes [12]. Former ab initio calculations found a good coupling between a certain vibration mode that shows non-monotonic

Large-voltage behavior of charge transport characteristics in nanosystems with weak electron–vibration coupling

• Tomáš Novotný and
• Wolfgang Belzig

Beilstein J. Nanotechnol. 2015, 6, 1853–1859, doi:10.3762/bjnano.6.188

• expressions are well known in the literature [10][12][19][25] and can/have been applied to cases with multiple electronic levels, finite temperatures, and/or external damping (whose magnitude can be even assessed from ab-initio calculations [33]). In particular, all the relevant quantities for the multilevel

Electronic interaction in composites of a conjugated polymer and carbon nanotubes: first-principles calculation and photophysical approaches

• Florian Massuyeau,
• Jany Wéry,
• Jean-Luc Duvail,
• Serge Lefrant,
• Abu Yaya,
• Chris Ewels and
• Eric Faulques

Beilstein J. Nanotechnol. 2015, 6, 1138–1144, doi:10.3762/bjnano.6.115

• mechanisms between conjugated polymers and carbon nanotubes blended at various concentrations is not yet established [14]. Poly(paraphenylene vinylene) (PPV) constitutes an excellent model system for ab initio calculations and photophysical experiments since it exhibits both highly efficient emission in the

Carrier multiplication in silicon nanocrystals: ab initio results

• Ivan Marri,
• Marco Govoni and
• Stefano Ossicini

Beilstein J. Nanotechnol. 2015, 6, 343–352, doi:10.3762/bjnano.6.33

• result, only CM decay paths with a lifetime greater than 1 ps are influenced by NC interplay and are then pushed to lower lifetimes. As a result of ab initio calculations based on the first-order perturbation theory (weak coupling scheme), which is the one-site the dominant CM decay process, after