Investigating structural and electronic properties of neutral zinc clusters: a G₀W₀ and G₀W₀Г₀⁽¹⁾ benchmark

• Sunila Bakhsh,
• Muhammad Khalid,
• Sameen Aslam,
• Muhammad Sohail,
• Muhammad Aamir Iqbal,
• Mujtaba Ikram and
• Kareem Morsy

Beilstein J. Nanotechnol. 2024, 15, 310–316, doi:10.3762/bjnano.15.28

• functional theory (DFT) calculations at different levels of theory to study the transition states (vdW to semiconductor-like states) in Zn clusters. In addition, the approaches used to study the electronic properties, such as ionization potentials (IPs) of zinc, are based on the ∆-SCF methods; for some

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

• . Our DFT calculations for the Au-fcc(011)/Ge(001) junction show how the presence of defects in the interface layer can help to stabilize the atomic pattern, consistent with microscopic images. Although the Au-hcp/Ge interface is characterized by a similar interface energy, it reveals large atomic

• provide surface energy details for gold and germanium crystals and the charge density differences for the Au/Ge heterostructures. Methodology Interfacial energy and the work of separation in DFT calculations In contrast to the bulk phase of a material, the surface atoms have an incomplete set of neighbors

• separation. Their values can be obtained from DFT calculations of the total energies of appropriate systems modeling the heterostructure as well as the bulk crystals and slabs with a vacuum layer. The methodology details (from choosing the interface model up to the optimization methods) differ between

Fragmentation of metal(II) bis(acetylacetonate) complexes induced by slow electrons

• Janina Kopyra and
• Hassan Abdoul-Carime

Beilstein J. Nanotechnol. 2023, 14, 980–987, doi:10.3762/bjnano.14.81

• planar to the tetrahedral configuration [25]. This change of geometry has been calculated for CuL2, for which one of the ligands rotates by 90° from the planar configuration [15]. Note that the planar anion may also co-exist, but this configuration is unstable [15]. Surprisingly from the DFT calculations

• , the neutral structure of ML2 (M: Mn, Ni, Co, and Zn) exhibits the same configuration as the stable anion [ML2]− [16][17][18][19]. According to DFT calculations, the [ML2]− anion configuration is lower in energy than the neutral configuration [15][16][17][18][19]. It has also been shown that the metal

Isolation of cubic Si₃P₄ in the form of nanocrystals

• Polina K. Nikiforova,
• Sergei S. Bubenov,
• Vadim B. Platonov,
• Andrey S. Kumskov,
• Nikolay N. Kononov,
• Tatyana A. Kuznetsova and
• Sergey G. Dorofeev

Beilstein J. Nanotechnol. 2023, 14, 971–979, doi:10.3762/bjnano.14.80

• analysis for the Si3P4 unit cell yields Γoptic = A1 + E + 2T1 + 3T2, Raman active vibrations of the representations A1, as well as E and T2, totaling five prior to splitting. DFT calculations were used to tentatively assign symmetries to the observed Raman modes (Table 2). The resultant structural

• credited to a significant contribution of van der Waals interactions in the studied structure (The P–P distance in the vacancy was 3.22 Å, which is lower than the doubled van der Waals radius of phosphorus [35]). Slight shifts of frequencies are not uncommon for DFT calculations in such cases even when

• precursor for diffusion doping of wafers and as anode material for Li-ion batteries. A similar method with a hydrogenation step offers the possibility to obtain other compounds, such as silicon selenides, arsenides, and sulfides. Keywords: ampoule annealing; defective zinc blende structure; DFT

Ni, Co, Zn, and Cu metal-organic framework-based nanomaterials for electrochemical reduction of CO₂: A review

• Ha Huu Do and
• Hai Bang Truong

Beilstein J. Nanotechnol. 2023, 14, 904–911, doi:10.3762/bjnano.14.74

• . To gain insights into the reaction pathway and to provide explanations for the observed outcome, the research team employed computational science techniques. Density functional theory (DFT) calculations implied that Co-PMOF possessed the lowest total free energy leading to its superiority as a

Two-dimensional molecular networks at the solid/liquid interface and the role of alkyl chains in their building blocks

• Suyi Liu,
• Yasuo Norikane and
• Yoshihiro Kikkawa

Beilstein J. Nanotechnol. 2023, 14, 872–892, doi:10.3762/bjnano.14.72

• on HOPG has been reported in some cases [44][45][46], but the flat-on orientation is more favorable [47][48][49]. For an example of the flat-on orientation, density functional theory (DFT) calculations revealed the optimized geometry of n-dodecane adsorbed onto C96H24 as a HOPG model (Figure 2a). The

• ) as a reference can provide precise 2D structures, including intermolecular distances and molecular orientations. To study the adsorption of alkane on graphite, computational simulations such as molecular mechanics and DFT calculations with the local density approximation have been applied [48][49][53

• ][54][55]. Recently, dispersion-corrected DFT calculations have quantitatively revealed the interactions between n-alkanes and circumcoronene as models of molecular adsorption on HOPG [47]. As the number of carbon atoms in the n-alkane increased, the adsorption energy increased by −1.85 kcal/mol per

Ultralow-energy amorphization of contaminated silicon samples investigated by molecular dynamics

• Grégoire R. N. Defoort-Levkov,
• Alan Bahm and
• Patrick Philipp

Beilstein J. Nanotechnol. 2023, 14, 834–849, doi:10.3762/bjnano.14.68

• in this study. In contrast, the simplicity of the Morse potential allowed us to represent the interactions between the argons atoms with full valence band and the sample atoms. As described in [26], a set of DFT calculations were performed using VASP to compute the Morse potential for argon–silicon

Transferability of interatomic potentials for silicene

• Marcin Maździarz

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

• ] as an exchange–correlation functional, and optimized norm-conserving Vanderbilt pseudopotential [22] (ONCVPP) are similar. Cut-off energy and electron configuration of Si were used in the DFT calculations according to the pseudopotential and Gaussian smearing scheme with tsmear (Ha) = 0.02. To

• molecular calculations, the molecular statics (MS) method, T = 0 K [28][29][30], was used by means of the “large-scale atomic/molecular massively parallel simulator” (LAMMPS) [31] and analyzed by means of the “Open Visualization Tool” (OVITO) [32]. As for DFT calculations, the structures here were fully pre

• silicon and five polymorphs of silicon dioxide SNAP [43]: the machine-learning-based (ML-IAP) linear variant of spectral neighbor analysis potential (SNAP) fitted to total energies and interatomic forces in ground-state Si, strained structures, and slab structures obtained from DFT calculations qSNAP [43

Conjugated photothermal materials and structure design for solar steam generation

• Chia-Yang Lin and
• Tsuyoshi Michinobu

Beilstein J. Nanotechnol. 2023, 14, 454–466, doi:10.3762/bjnano.14.36

• can be predicted by density functional theory (DFT) calculations of the conjugated structures. This is an advantage over other carbon materials, even if they are of the same chemical composition [18][19][20][21][22]. We review the recent progress in the material development of conjugated solar

From a free electron gas to confined states: A mixed island of PTCDA and copper phthalocyanine on Ag(111)

• Alfred J. Weymouth,
• Emily Roche and
• Franz J. Giessibl

Beilstein J. Nanotechnol. 2022, 13, 1572–1577, doi:10.3762/bjnano.13.131

• molecules were close to each other implying little direct interaction [17]. Stadtmüller et al. extensively studied the P2C phase with STM, dI/dV measurements, and DFT calculations [18]. They showed that while an isolated CuPc molecule on Ag(111) has a level that is half-filled, this level shifts above the

• emptied and is above the Fermi level. Their DFT calculations show the F-LUMO peak to be around 0.2 V, and the dI/dV spectra show features at 0.6 V [18]. Figure 2b does not contain a peak in the dI/dV spectra over the CuPc molecules at the Fermi level but rather a peak between the Fermi level and 1 V. This

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

• set to 5 nm and an acquisition time of 30 s. DFT calculations Each riboflavin molecule was represented as an isoalloxazine group together with a ribityl side chain (C17H20N4O6). The DFT within the local density approximation for the exchange–correlation functional employing norm-conserving Troullier

Role of titanium and organic precursors in molecular layer deposition of “titanicone” hybrid materials

• Arbresha Muriqi and
• Michael Nolan

Beilstein J. Nanotechnol. 2022, 13, 1240–1255, doi:10.3762/bjnano.13.103

• bridging/bidentate mixed bonding mode at temperatures over 250 °C and 300 °C [32]. Many studies show that the desired properties and the target thickness of a metalcone MLD film are not actually achieved. To help understand this, first principles density functional theory (DFT) calculations have been

• . Based on the calculated energetics we propose that a low temperature rutile TiO2/TiCl4–EG process and rutile TiO2/TiCl4–GL process can lead to thicker hybrid films. Computational Methods All DFT calculations in this work were performed using the Vienna Ab initio Simulation Package (VASP) version 5.4 [49

• that the experimental data are not immediately comparable since different deposition temperatures are used, with significantly higher temperatures for the GL process compared to the EG process which may favour the flat-lying configuration. In summary, DFT calculations show that while in a anatase TiO2

Design of surface nanostructures for chirality sensing based on quartz crystal microbalance

• Yinglin Ma,
• Xiangyun Xiao and
• Qingmin Ji

Beilstein J. Nanotechnol. 2022, 13, 1201–1219, doi:10.3762/bjnano.13.100

• most exposed surface of Au(324). The QCM adsorption in aqueous solutions of amino acids showed that ᴅ-type amino acids prefer to adsorb on the surface. The DFT calculations further proved that the enantioselective adsorption in this system is probably caused by the existence of chiral planes in the

Theoretical understanding of electronic and mechanical properties of 1T′ transition metal dichalcogenide crystals

• Seyedeh Alieh Kazemi,
• Sadegh Imani Yengejeh,
• Vei Wang,
• William Wen and
• Yun Wang

Beilstein J. Nanotechnol. 2022, 13, 160–171, doi:10.3762/bjnano.13.11

• examined by means of density functional theory (DFT) calculations. Our results reveal that the properties of 1T′ TMDs are mainly affected by their anions. The disulfides are stiffer and more rigid, diselenides are more brittle. In addition, the 1T′ polytype is softer than 2H TMDs. Comparison with the

• 1T′ structural polytype are systematically investigated by means of first-principles density functional theory (DFT) calculations. Our results demonstrate that the anisotropic mechanical properties of 1T′ TMD materials are greatly affected by their anions. They also show different properties in

• of 520 eV was employed to expand the smooth part of the wave function. Since traditional DFT calculations at the GGA level cannot correctly include the nonlocal van der Waals interactions [39][40][41][42], the DFT‐D3 approach was applied in this study to consider the influence of the van der Waals

Tin dioxide nanomaterial-based photocatalysts for nitrogen oxide oxidation: a review

• Viet Van Pham,
• Hong-Huy Tran,
• Thao Kim Truong and
• Thi Minh Cao

Beilstein J. Nanotechnol. 2022, 13, 96–113, doi:10.3762/bjnano.13.7

• density functional theory (DFT) calculations, trapping experiments, and electron spin resonance measurements (Figure 10). Thus, the impact of intrinsic OVs within SnO2 NPs and the resulting S-scheme heterojunction on the band structure, charge transfer, and photocatalytic activity was presented. The

Irradiation-driven molecular dynamics simulation of the FEBID process for Pt(PF₃)₄

• Alexey Prosvetov,
• Alexey V. Verkhovtsev,
• Gennady Sushko and
• Andrey V. Solov’yov

Beilstein J. Nanotechnol. 2021, 12, 1151–1172, doi:10.3762/bjnano.12.86

• ://webbook.nist.gov/) and PubChem (https://pubchem.ncbi.nlm.nih.gov/), or can be determined via DFT calculations [11][12][29]. MBN Explorer and MBN Studio enable the creation of various crystalline substrates for which the unit cell and translation vectors are specified. The software tools enable also creating

• Pt(PF3)4 molecule is determined via DFT calculations and then optimized using MBN Explorer. The rCHARMM parameters for a Pt(PF3)4 molecule are determined from a series of DFT-based potential energy scans, similar to how it was done in [29] for a W(CO)6 precursor molecule. In brief, the DFT

• calculations are performed using the Gaussian 09 software [30] employing the B3LYP exchange–correlation functional and a mixed LanL2DZ/6-31+G(d,p) basis set, wherein the former set describes the Pt atom and the latter is applied to P and F atoms. The geometry of the molecule is optimized first (states with

First-principles study of the structural, optoelectronic and thermophysical properties of the π-SnSe for thermoelectric applications

• Muhammad Atif Sattar,
• Najwa Al Bouzieh,
• Maamar Benkraouda and
• Noureddine Amrane

Beilstein J. Nanotechnol. 2021, 12, 1101–1114, doi:10.3762/bjnano.12.82

• (DFT). Our DFT calculations reveal that π-SnSe features an optical bandgap of 1.41 eV and has an exceptionally large lattice constant (12.2 Å, P213). We report several thermodynamic, optical, and thermoelectric properties of this π-SnSe phase for the first time. Our finding shows that the π-SnSe alloy

• energy bandgap (EBG) of 1.078 eV was calculated by the PBE GGA, which is in good agreement (EBG = 1.18 eV) with other DFT calculations [47], as it is a well-known fact that PBE-GGA underestimates the electronic bandgap values [59]. To calculate the bandgap value more accurately, we have also used the

• pressure. For an applied pressure, a sharp increase can be seen in the thermal coefficient around room temperature. For temperature values higher than room temperature, α converges towards an approximately constant value. For our DFT calculations applied to the π-SnSe alloy, α is 6.51 × 10−5 K−1 at zero

Nanoporous and nonporous conjugated donor–acceptor polymer semiconductors for photocatalytic hydrogen production

• Zhao-Qi Sheng,
• Yu-Qin Xing,
• Yan Chen,
• Guang Zhang,
• Shi-Yong Liu and
• Long Chen

Beilstein J. Nanotechnol. 2021, 12, 607–623, doi:10.3762/bjnano.12.50

• activity than double F substitution, and the polymer with the methoxy group at the meta site and the F atom at the para site yields the highest HER due to the excellent mobility of photogenerated charge carriers and the broad light absorption range. DFT calculations also verified that incorporating F on

• with pyrene and BT exhibited the best HER (177.50 μmol·h−1, 20 mg) due to low charge recombination and strong photoinduced charge transfer. Furthermore, DFT calculations (Figure 7) indicated that incorporating halogen atoms in both P43 and P44 (Figure 5) reduces the energy barrier for forming H

Reconstruction of a 2D layer of KBr on Ir(111) and electromechanical alteration by graphene

• Zhao Liu,
• Antoine Hinaut,
• Stefan Peeters,
• Sebastian Scherb,
• Ernst Meyer,
• Maria Clelia Righi and
• Thilo Glatzel

Beilstein J. Nanotechnol. 2021, 12, 432–439, doi:10.3762/bjnano.12.35

• work functions of the reconstructed and the cubic configuration of KBr were measured and indicate, in accordance with the DFT calculations, a difference of nearly 900 meV. The difference is due to the strong interaction and local charge displacement of the K+/Br− ions and the Ir(111) surface, which are

• temperature and density functional theory (DFT) calculations. The results suggest that this particular reconstruction of KBr occurs on Ir(111), due to a specific correlation of the lattice parameter. When deposited on a single layer of graphene on the same substrate, the topography of the KBr islands returns

• answer, density functional theory (DFT) calculations have been performed to conclude on the observed structure. As a fundamental consideration, the lattice match for the orientation of KBr to fit the direction of Ir(111) due to was used and several possible periodicities have been considered as

TiO_x/Pt₃Ti(111) surface-directed formation of electronically responsive supramolecular assemblies of tungsten oxide clusters

• Marco Moors,
• Yun An,
• Agnieszka Kuc and
• Kirill Yu. Monakhov

Beilstein J. Nanotechnol. 2021, 12, 203–212, doi:10.3762/bjnano.12.16

• supramolecular structures. It is noteworthy that individual W3O9 clusters, according to previous density functional theory (DFT) calculations [11], are characterized by the most stable six-membered ring structure with D3h symmetry. It consists of oxygen-bridged tungsten atoms with two additional terminal oxygen

• with a constant distance between them. The DFT calculations of a very similar oxide phase, grown by a reactive Ti deposition on Pt(111) [25], showed that the brightest spots belong to fourfold oxygen-coordinated titanium atoms, whereas threefold coordinated Ti atoms are depicted with less contrast. The

• atoms remain in the oxidation state +VI and one is reduced to +IV (compare Figure 3c and Figure 3d). The latter one has less unoccupied electronic states and, therefore, is not resolved by scanning with a positive bias voltage. Our DFT calculations of W3O9 and of a hypothetical W3O8 molecule in the gas

Detecting stable adsorbates of (1S)-camphor on Cu(111) with Bayesian optimization

• Jari Järvi,
• Patrick Rinke and
• Milica Todorović

Beilstein J. Nanotechnol. 2020, 11, 1577–1589, doi:10.3762/bjnano.11.140

• comparison between BOSS and AFM will be reported in [53]. We highlight the computational efficiency of global structure search with BOSS by comparing the number of required DFT calculations to a conventional structure search. The best candidates for the minimum-energy structures can be first estimated using

• at each of the adsorption sites. We estimate that the relaxation of the structures requires on average 40 calculation steps per structure. With this method, the estimated computational cost would be 1600 DFT calculations. Still, this amounts to exploring only a small portion of the PES and does not

• guarantee a reliable identification of the global minimum energy structure. With BOSS, we identified the stable structures of camphor on Cu(111) with 892 DFT calculations (689 to construct the surrogate model of the 6D PES, and 203 to relax the eight structures). Relaxation of the predicted stable

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

• between functionalized porphyrins has also been observed on metal surfaces [27]. Discussion To gain insight into the reasons behind the experimental findings, DFT calculations were performed. Both, 1 and 2 were structurally relaxed on the 1BL CoO film in order to find the adsorption geometry. The lowest

• view, respectively, of the relaxed structure of 1 on 1BL CoO according to our DFT calculations. (c) Calculated total energy difference of 1 as a function of the molecular orientation on CoO ultrathin films. Significant rotational barriers of 0.9 eV exist on the 1BL film, while on the 2BL film the

Controlling the electronic and physical coupling on dielectric thin films

• Philipp Hurdax,
• Michael Hollerer,
• Larissa Egger,
• Georg Koller,
• Xiaosheng Yang,
• Anja Haags,
• Serguei Soubatch,
• Frank Stefan Tautz,
• Mathias Richter,
• Alexander Gottwald,
• Peter Puschnig,
• Martin Sterrer and
• Michael G. Ramsey

Beilstein J. Nanotechnol. 2020, 11, 1492–1503, doi:10.3762/bjnano.11.132

• overlap between the phenyl rings. This will cause an increase in the energy spread of the π bands, resulting in a decrease in the ionization potential and an increase in the electron affinity. Gas phase DFT calculations show that the EA of planar 6P (1.74 eV) is indeed 0.3 eV higher than the EA of twisted

• ]. It should be noted that the occupation of the LUMO is predicted to reduce the torsional angle in the molecule, given that it has a bonding character with respect to the phenyl rings (see Figure 3c) [33]. However, this is not a sufficient condition for planarization. Density functional theory (DFT

• ) calculations for the isolated molecule indicate that the torsional angle changes from 35 to only 20° upon the formation of the anion. Presumably, the electrostatic interaction of the charged molecules with the substrate completes the planarization. In summary these results suggest that MgO films prepared under

Self-assembly and spectroscopic fingerprints of photoactive pyrenyl tectons on hBN/Cu(111)

• Domenik M. Zimmermann,
• Knud Seufert,
• Luka Ðorđević,
• Tobias Hoh,
• Sushobhan Joshi,
• Tomas Marangoni,
• Davide Bonifazi and
• Willi Auwärter

Beilstein J. Nanotechnol. 2020, 11, 1470–1483, doi:10.3762/bjnano.11.130

• characterizing a family of pyridin-4-ylethynyl-functionalized pyrene derivatives in different environments. UV–vis measurements in toluene solutions revealed absorption at wavelengths consistent with density functional theory (DFT) calculations, while emission experiments showed a high fluorescence quantum yield

• effect of the substitution on the electronic properties of the pyrene core, DFT calculations were performed (B3LYP/6-31G** level of theory, in vacuum). The frontier Kohn-Sham orbitals of pyrene and the di- and tetrasubstituted (pyridin-4-ylethynyl)pyrenes 1, 2, and 3 are shown in Figure 1b (see also

• trans-like and tetrasubstituted pyrenyl derivatives (Figure 8a and Figure 8b). The cis-substituted pyrene 3 showed a lower solubility in solvents such as toluene, and therefore the optical properties could not be measured, although (TD)DFT calculations indicated a similarity to the trans-like isomer

Protruding hydrogen atoms as markers for the molecular orientation of a metallocene

• Linda Laflör,
• Michael Reichling and
• Philipp Rahe

Beilstein J. Nanotechnol. 2020, 11, 1432–1438, doi:10.3762/bjnano.11.127

• ), Cu(110), and Cu3N/Cu(110) surfaces [20] as well as on the insulator surfaces calcite(104) [21] and CaF2(111) [22]. An eclipsed ferrocene conformation was found to be predominant on the metallic surfaces [20] and on calcite(104) [21]. On CaF2(111) surfaces, density functional theory (DFT) calculations