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

• ionization potential compared to other methods. Keywords: binding energies; CALYPSO structure prediction; DFT; G0W0 studies; zinc clusters; zinc isomers; Introduction Zinc is a group-IIB element that is frequently used as a galvanizing material and in storage media as an anode [1][2][3]. However, its

• 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

• such, a DFT study employing the PBE functional revealed that the symmetric structures are less stable than the structures with lower symmetry [6]. There are also experimental and theoretical studies to determine the binding energies of Zn clusters [4][5][25]. In addition, in an experimental study also

CdSe/ZnS quantum dots as a booster in the active layer of distributed ternary organic photovoltaics

• Gabriela Lewińska,
• Piotr Jeleń,
• Zofia Kucia,
• Maciej Sitarz,
• Łukasz Walczak,
• Bartłomiej Szafraniak,
• Jerzy Sanetra and
• Konstanty W. Marszalek

Beilstein J. Nanotechnol. 2024, 15, 144–156, doi:10.3762/bjnano.15.14

• -band edges of the ZnS shell, −7.4 eV and −3.4 eV, respectively, were also determined. These results in the context obtained by us are reasonable. There was also a DFT study conducted [53], however, for crystalline CdSe/ZnS variants , where the energy gap obtained was equal to 2.69 eV. Impedance

A combined gas-phase dissociative ionization, dissociative electron attachment and deposition study on the potential FEBID precursor [Au(CH₃)₂Cl]₂

• Elif Bilgilisoy,
• Ali Kamali,
• Thomas Xaver Gentner,
• Gerd Ballmann,
• Sjoerd Harder,
• Hans-Peter Steinrück,
• Hubertus Marbach and
• Oddur Ingólfsson

Beilstein J. Nanotechnol. 2023, 14, 1178–1199, doi:10.3762/bjnano.14.98

• formation of ethane CH3CH3 in this process, it results in threshold values of 9.67 and 10.29 eV at the respective levels of theory. Similar to the parent ion, the density functional theory (DFT) value agrees well with the experimental AE, while the DLPNO-CCSD(T)-TZVP value is ≈0.3 eV above its higher

• consideration of new bond formations are approx. 7 eV higher at both levels of theory. Considering the formation of two ethane molecules in this process lowers these threshold values to 9.65 and 10.12 eV. Here the value at the DFT level of theory is somewhat below the confidence limit of the AE. However, the

• values of 13.35 and 13.06 eV, calculated at the DFT and coupled cluster level of theory (TZVP), respectively, for the formation of ethene (CH2CH2), 2HCl, and methane as the neutral counterparts. Considering the formation of ethane (CH3CH3), HCl, and chloromethane as the neutral counterparts lowers the

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

• separation (adhesion) were used. We applied first principles methods based on density functional theory (DFT) to study Au/Ge heterostructures with different interfacial plane orientations. The remainder of the paper is organized as follows. In the Methodology section the calculation details are given, and

• 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

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

• 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

• ), (220), and (311) reflections of a cubic lattice with a cell parameter of 5.04 Å. An ICDD database search uncovered a cubic sphalerite type SiP phase with a lattice constant of 5.241 Å; the substantial difference of the observed value confirms formation of a new substance [20]. According to DFT

• 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

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

• –Weber, EDIP, ReaxFF, COMB, and machine-learning-based interatomic potentials. A quantitative systematic comparison and a discussion of the results obtained are reported. Keywords: 2D materials; DFT; force fields; interatomic potentials; mechanical properties; silicene; Introduction We are living in

• 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

• [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

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

• constructing electron donor–acceptor pairs. Density functional theory (DFT) simulations indicated donor–acceptor interactions between arginine and PDA subunits, including the formation of 5,6-dihydroxyindole (DHI) and indole-5,6-quinone (IQ). Dopamine and arginine were copolymerized in an aqueous solution at

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

• spectroscopy experiments [6][7][8], and has been studied with density functional theory (DFT) [9][10]. Previous work [11] has used dI/dV spectroscopy as a measurement of the density of electronic states [12] and identified this interface state starting at 0.6 eV. One characteristic of a two-dimensional

• 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

• (MLD) allows the deposition of these hybrid films using sequential, self-limiting reactions, similar to atomic layer deposition (ALD). In this paper, we use first principles density functional theory (DFT) to investigate the growth mechanism of titanium-containing hybrid organic–inorganic MLD films

• prefer the flat lying configuration on all surfaces. This work shows that the choice of the surface and the metallic precursor has a major impact on the behaviour of organic species. DFT findings provide motivation to develop a low temperature rutile TiO2/titanicone film suggesting that the desired film

• growth could be achieved. Keywords: density functional theory (DFT) studies; double reactions; surface chemistry; titanicone; Introduction Molecular layer deposition (MLD), a thin film deposition technique, has attracted significant attention in recent years as a suitable approach for the deposition of

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

• -amino acids on metal crystals of Ag, Cu, Pt and alloys by density functional theory (DFT) simulations. They revealed that Pt(531) with a step–kink metal surface has better enantiospecificity for eight α-amino acids (alanine, α-aminobutyric acid, valine, leucine, phenylalanine, serine, cysteine, and 3

• 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

Recent advances in green carbon dots (2015–2022): synthesis, metal ion sensing, and biological applications

• Aisha Kanwal,
• Naheed Bibi,
• Sajjad Hyder,
• Arif Muhammad,
• Hao Ren,
• Jiangtao Liu and
• Zhongli Lei

Beilstein J. Nanotechnol. 2022, 13, 1068–1107, doi:10.3762/bjnano.13.93

• different carbonization temperatures (200 and 450 °C) were used to prepare CDs, namely C-1 and C-2, respectively, via pyrolysis. To examine the interaction of functional groups present on the CDs with water vapor, theoretical modeling was also carried out by using the DFT-based B3LYP hybrid functional at 6

Influence of water contamination on the sputtering of silicon with low-energy argon ions investigated by molecular dynamics simulations

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

Beilstein J. Nanotechnol. 2022, 13, 986–1003, doi:10.3762/bjnano.13.86

• [30]. ReaxFF force fields are specifically tuned for a set of atomic interactions. They are developed from quantum calculations and are adapted for MD simulations, providing faster calculations than pure quantum electrodynamics (QED)/density functional theory (DFT) and more information than classical

• interaction between argon ions and silicon, hydrogen, and oxygen atoms, we used DFT to simulate the potential energy between each of these pairs: Ar–Ar, Ar–Si, Ar–H, and Ar–O. Once extracted, the potential energy was fitted using the Morse potential which is described in Equation 1: where r represents the

• curvature of the potential at its origin, in inverted length units [39]. The DFT data has been obtained using the VASP [40][41][42][43] package. The Perdew–Burke–Ernzerhof generalized gradient approximation (GGA-PPE) [44] is selected together with the projector augmented wave (PAW) [45][46] method for the

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

• interactions, using single-electron approaches based on density functional theory (DFT) may not be an easy task. In fact, the 2p hole and 3d hole radial wave functions in such systems overlap significantly and may render the reproduction of the experimental spectrum difficult [33]. However, it is possible to

• calculations have been performed using the single-electron DFT framework as proposed by Gougoussis and co-workers [34]. The paper is organized as follows: In the following section, we present the computational parameters and structural models used in the calculations. Then, the results of computed spectra of

• is calculated as follows: First, the charge density is obtained through a self-consistent DFT calculation with 1s core hole on the absorbing oxygen atom, and the cross section is then calculated for a given polarization direction using the Lanczos method and the continued fraction [45]. This approach

Modeling a multiple-chain emeraldine gas sensor for NH₃ and NO₂ detection

• Hana Sustkova and
• Jan Voves

Beilstein J. Nanotechnol. 2022, 13, 721–729, doi:10.3762/bjnano.13.64

• molecular properties of polyaniline have been studied by quantum mechanical means in [4][8]. The band structure was calculated by Reis et al. [9], together with transmittance, electrical current flow, and charge density. For these calculations, density functional theory (DFT, [10]) based on the generalized

• gradient approximated (GGA) Perdew–Burke–Ernzerhof (PBE) exchange–correlation functional was used. Guo et al. [5] investigated the graphene/polyaniline adsorption energy of NH3, CO, NO, and H2 using DFT and molecular dynamics computations. From this, graphene/PANI is highly sensitive to NH3 in comparison

• to the other gases. The density of states, in this case, increases significantly above the Fermi level. Zhang et al. [11] already modeled sensors detecting single gas molecules using DFT. Also, in our previous work, computations with one emeraldine salt PANI chain and one ammonia molecule were

Sodium doping in brookite TiO₂ enhances its photocatalytic activity

• Boxiang Zhuang,
• Honglong Shi,
• Honglei Zhang and
• Zeqian Zhang

Beilstein J. Nanotechnol. 2022, 13, 599–609, doi:10.3762/bjnano.13.52

• (details are listed in Table 1). By comparison with the reported DFT calculation [18], the as-prepared brookite belongs to the direct electron transition. Despite the photocatalytic behavior of the samples at 300–400 °C being two times higher than that at 500–600 °C, there is no distinct difference in the

Low-energy electron interaction and focused electron beam-induced deposition of molybdenum hexacarbonyl (Mo(CO)₆)

• Po-Yuan Shih,
• Maicol Cipriani,
• Christian Felix Hermanns,
• Jens Oster,
• Klaus Edinger,
• Armin Gölzhäuser and
• Oddur Ingólfsson

Beilstein J. Nanotechnol. 2022, 13, 182–191, doi:10.3762/bjnano.13.13

• the underlying resonances. Thermochemical threshold energies are calculated at the DFT level of theory for carbonyl loss from Mo(CO)6 through DEA and discussed in relation to the current and previous studies. We present EDX analyses of the composition of FEBID deposits from Mo(CO)6 and compare 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

• comparison with 2H TMD crystals and 1T′ monolayers. Computational Details All DFT computations were performed by using the Vienna ab initio simulation package (VASP) code with the projector augmented wave (PAW) method [34][35][36]. The Perdew–Burke–Ernzehof (PBE) exchange–correlation functional at the

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

• photocatalytic mechanisms, and the polymer photodegradation of the resulting nanocomposite using DFT techniques. The results confirmed that the interaction between NO and PANI is indeed a hydrogen bond and photogenerated holes serve as the primary factor of the photocatalytic NO removal [35]. Moreover, this

Topographic signatures and manipulations of Fe atoms, CO molecules and NaCl islands on superconducting Pb(111)

• Carl Drechsel,
• Philipp D’Astolfo,
• Jung-Ching Liu,
• Thilo Glatzel,
• Rémy Pawlak and
• Ernst Meyer

Beilstein J. Nanotechnol. 2022, 13, 1–9, doi:10.3762/bjnano.13.1

• that two tilted CO configurations of ±45° are supposed to coexist on the surface and convert rapidly upon scanning [57]. In their work supported by DFT, Feng et al. [57] further described the formation of CO rows by dipole–dipole interactions that can be repulsive for vertically adsorbed CO molecules

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

• loss spectra for Pt(PF3)4 molecules in the gas phase were measured experimentally and compared with time-dependent DFT (TDDFT) calculations in [26]. In the simulations presented below two values of the energy deposited into the molecule, namely 205 kcal/mol (8.9 eV) and 300 kcal/mol (13 eV) were