A review of metal-organic frameworks and polymers in mixed matrix membranes for CO₂ capture

• Charlotte Skjold Qvist Christensen,
• Nicholas Hansen,
• Mahboubeh Motadayen,
• Nina Lock,
• Martin Lahn Henriksen and
• Jonathan Quinson

Beilstein J. Nanotechnol. 2025, 16, 155–186, doi:10.3762/bjnano.16.14

• functional theory (DFT) calculations and supported by neutron powder diffraction experiments and infrared spectroscopy [52][63][64][65]. It is agreed in literature that CO2 molecules bind to Mg2+ sites with end-on coordination, forming an angular Mg2+·OCO complex, with the rotation angle θ depending on the

• degree of CO2 loading [52][64]. The intramolecular angle of CO2 is a matter of debate due to conflicting findings. Neutron diffraction profiles unexpectedly seem to predict large apparent O–C–O bond bending, that is, bond angles of 160–167° [63][66], while theoretical calculations based on DFT only

Advanced atomic force microscopy techniques V

• Philipp Rahe,
• Ilko Bald,
• Nadine Hauptmann,
• Regina Hoffmann-Vogel,
• Harry Mönig and
• Michael Reichling

Beilstein J. Nanotechnol. 2025, 16, 54–56, doi:10.3762/bjnano.16.6

• carry out a more detailed characterization of the optoelectronic properties. Rothhardt et al. map the local work function on graphene nanoribbons [7]. They experimentally investigate the charge transfer between a gold substrate and graphene nanoribbons and compare that to DFT calculations. Indeed, the

Theoretical study of the electronic and optical properties of a composite formed by the zeolite NaA and a magnetite cluster

• Joel Antúnez-García,
• Roberto Núñez-González,
• Vitalii Petranovskii,
• H’Linh Hmok,
• Armando Reyes-Serrato,
• Fabian N. Murrieta-Rico,
• Mufei Xiao and
• Jonathan Zamora

Beilstein J. Nanotechnol. 2025, 16, 44–53, doi:10.3762/bjnano.16.5

• using DFT calculations. The results obtained indicate that the electronic and optical properties of the composite are enhanced because of the cluster. However, the properties exhibited by the cluster outside the zeolite differ from those it presents when it is part of the composite. It is noteworthy

• cluster using DFT calculations and compares them to those in the case where the cluster is embedded within the NaA zeolite. Our work aims to provide insights into the structural and electronic properties of these systems, paving the way for future experimental investigations and the development of novel

• code employs the APW+lo method in conjunction with density functional theory (DFT) to calculate electronic structures. To determine the exchange–correlation interaction, we utilized the Tran–Blaha-modified Becke–Johnson (TB-mBJ) approximation. This approach provides calculated bandgap values that

Facile synthesis of size-tunable L-carnosine-capped silver nanoparticles and their role in metal ion sensing and catalytic degradation of p-nitrophenol

• Akash Kumar,
• Ridhima Chadha,
• Abhishek Das,
• Nandita Maiti and
• Rayavarapu Raja Gopal

Beilstein J. Nanotechnol. 2024, 15, 1576–1592, doi:10.3762/bjnano.15.124

• -carnosine and ʟ-car-AgNPs and 100 s for ʟ-carnosine in aqueous solution. DFT calculations Theoretical insights into the FTIR and Raman measurements were obtained through molecular structure optimization of ʟ-carnosine, its anionic form, and probable ʟ-carnosine–(Ag)4 complexes. The structure optimization

• was performed in vaccum and water as solvent using the SCRF (CPCM) model to account for the effect of the environment. The computations were performed using density functional theory (DFT) with the B3LYP functional [22] and split basis sets 6-31+G* for all atoms (C, O, N, and H), and LANL2DZ for Ag

• environmental contaminants. DFT results The optimized geometries of ʟ-carnosine are shown in Supporting Information File 1, Figure S3. ʟ-Carnosine may exist in two H-bonded forms (Supporting Information File 1, Figure S3a,b) where the carboxylic acid and amino groups remain close, and the O–H moiety of the

Integrating high-performance computing, machine learning, data management workflows, and infrastructures for multiscale simulations and nanomaterials technologies

• Fabio Le Piane,
• Mario Vozza,
• Matteo Baldoni and
• Francesco Mercuri

Beilstein J. Nanotechnol. 2024, 15, 1498–1521, doi:10.3762/bjnano.15.119

Strain-induced bandgap engineering in 2D ψ-graphene materials: a first-principles study

• Kamal Kumar,
• Nora H. de Leeuw,
• Jost Adam and
• Abhishek Kumar Mishra

Beilstein J. Nanotechnol. 2024, 15, 1440–1452, doi:10.3762/bjnano.15.116

• . The mechanical strain tolerance of pristine and fully hydrogenated ψ-graphene is observed to be −17% to +17%, while for ψ-graphone, it lies within the strain span of −16% to +16%. Keywords: 2D materials; defects; DFT; graphene; ψ-graphene; strain; Introduction Graphene is the best-known zero-bandgap

• ), and density functional theory (DFT) study suggests that the hydrogenation of graphene with atomic hydrogen leads to the formation of graphone [8]. The full hydrogenation of graphene (graphane) was experimentally obtained by Elias et al., and their TEM and Raman spectroscopy results evidence the

• functional theory (DFT) calculations to investigate the modification of the electronic properties of graphene through strain engineering [33]. They found that isotropic and biaxial strains cannot open graphene’s bandgap [33]. In contrast, the presence of biaxial strain and compression along zig-zag (11%) and

Interaction of graphene oxide with tannic acid: computational modeling and toxicity mitigation in C. elegans

• Romana Petry,
• James M. de Almeida,
• Francine Côa,
• Felipe Crasto de Lima,
• Diego Stéfani T. Martinez and
• Adalberto Fazzio

Beilstein J. Nanotechnol. 2024, 15, 1297–1311, doi:10.3762/bjnano.15.105

• the TA conformations on the GO surface and to calculate the adsorption energy of TA with density functional theory (DFT). Most interactions between TA and GO occurred through the oxygenated defects in the middle of the sheet and TA oxygen functional groups, as shown in Figure 3. However, it is also

• indicates that TA mostly forms a single layer of stronger interacting molecules close to the surface. DFT calculations allowed us to evaluate the electronic and reactivity properties of the system TA and GO. Fukui functions are a concept used to study the local reactivity of molecules/materials. They

• ., positive values up to +2 eV) obtained from DFT calculations when dispersion corrections are not applied. The adsorption energy value is determined by the number and types of interactions involved, such as hydrogen bonds, as well as carbon–carbon and carbon–hydrogen interactions. Supporting Information File

AI-assisted models to predict chemotherapy drugs modified with C₆₀ fullerene derivatives

• Jonathan-Siu-Loong Robles-Hernández,
• Dora Iliana Medina,
• Katerin Aguirre-Hurtado,
• Marlene Bosquez,
• Roberto Salcedo and
• Alan Miralrio

Beilstein J. Nanotechnol. 2024, 15, 1170–1188, doi:10.3762/bjnano.15.95

• well. Baglayan and coworkers carried out a conformation analysis within DFT to obtain the ground state structure for C60–COOH [34]. In addition, they discussed its usage as a potential drug carrier for the antimetabolic and anticancer drug 5-fluoruracil [34]. Similarly, Parlak and Alver reported a

• quantitative descriptors. As an alternative to the most robust but computationally more expensive density functional theory (DFT) method, DFTB was used. A reference electron density ρ0 represents the sum of the neutral atomic densities [40]. Within the third-order approach DFTB3, the ground state density ρ(r

• drugs modified with a carboxyfullerene, this approach was surpassed by the MLR with the AI choosing the most important variables. Doxorubicin and gemcitabine with a water-soluble fullerene Finally, doxorubicin and gemcitabine were selected to compare the DFTB3 approach with the regular DFT method. In

Quantum-to-classical modeling of monolayer Ge₂Se₂ and its application in photovoltaic devices

• Anup Shrivastava,
• Shivani Saini,
• Dolly Kumari,
• Sanjai Singh and
• Jost Adam

Beilstein J. Nanotechnol. 2024, 15, 1153–1169, doi:10.3762/bjnano.15.94

• line with the same, we have studied the thermoelectric behavior of monolayer Ge2Se2 in our previous work [41]. This article aims to investigate the optoelectronic properties of the group IV–VI dichalcogenide monolayer Ge2Se2 using density functional theory (DFT) and to demonstrate its potential

• by separating it into two subsections, namely (a) material simulation using DFT and (b) device simulation using a macroscopic approach, which will be discussed in section Computational Methods. Structural and stability analysis The schematic atomistic model for monolayer Ge2Se2 is shown in Figure 2

• , monolayer Ge2Se2 has structural stability and exhibits an optimal electronic behavior with a direct bandgap of 1.12 eV. The DFT results indicate potential applications of the investigated structure in optoelectronic devices. The optical responses at varying photonic energies and the corresponding optical

Local work function on graphene nanoribbons

• Daniel Rothhardt,
• Amina Kimouche,
• Tillmann Klamroth and
• Regina Hoffmann-Vogel

Beilstein J. Nanotechnol. 2024, 15, 1125–1131, doi:10.3762/bjnano.15.91

• b. The LCPD maps are derived from where zsurf is given by the z coordinate of the uppermost carbon atom of the GNR. s is varied from 0.17 to 1.2 nm. Additional details about the density functional theory (DFT) calculations performed in this work are given in Supporting Information File 1. Results

• description of the data by the fitted function is good, but a slightly better choice is to describe the DFT-calculated curve by two exponential functions, one with decay length λ = 0.12 nm at close distance, arising from an intramolecular atomic-scale contrast, and a second one with a decay length of λ = 1.24

• , whereas the red, dashed green, and dashed yellow curves are fits to the data as described in the text. Supporting Information Supporting Information File 56: Additional information on the DFT calculations, on the force–distance data used for transforming frequency shift information into distance

Ca_n neutral clusters: a two-step G₀W₀ and DFT benchmark

• Sunila Bakhsh,
• Sameen Aslam,
• Muhammad Khalid,
• Muhammad Sohail,
• Sundas Zafar,
• Sumayya Abdul Wadood,
• Kareem Morsy and
• Muhammad Aamir Iqbal

Beilstein J. Nanotechnol. 2024, 15, 1010–1016, doi:10.3762/bjnano.15.82

• /bjnano.15.82 Abstract Electronic and structural properties of calcium clusters with a varying size range of 2–20 atoms are studied using a two-step scheme within the GW and density functional theory (DFT) with generalized gradient approximation (GGA). The GGA overestimates the binding energies, optimized

• geometries, electron affinities, and ionization potentials reported in the benchmark. The ground-state structure geometry and binding energy were obtained from the DFT for the ground-state structure of each cluster. The binding energy of the neutral clusters of the calcium series follows an increasing trend

• clusters are limited to the dimer, where the binding energies and/or the ionization potentials (IPs) were determined spectroscopically [9][10][11][12]. In addition to the experiments, a few theoretical DFT studies on calcium clusters focus only on metallic behavior, vibrational frequency analysis, and

Synthesis of silver–palladium Janus nanoparticles using co-sputtering of independent sources: experimental and theorical study

• Maria J. Martínez-Carreón,
• Francisco Solís-Pomar,
• Abel Fundora,
• Claudio D. Gutiérrez-Lazos,
• Sergio Mejía-Rosales,
• Hector N. Fernández-Escamilla,
• Jonathan Guerrero-Sánchez,
• Manuel F. Meléndrez and
• Eduardo Pérez-Tijerina

Beilstein J. Nanotechnol. 2024, 15, 808–816, doi:10.3762/bjnano.15.67

• carried out by molecular dynamics and TEM simulations to investigate the atomic ordering and orientation of the crystal lattice, while a detailed description of the atomic arrangement at the interface between the two metals was obtained using density functional theory (DFT). Experimental In this work, the

• methods. MD and electron microscopy simulations show that the features observed in the electron micrographs of real Janus AgPd BNPs can be fairly reproduced if the Ag lattice is slightly rotated with respect to the Pd lattice. Using DFT approximations, we have proposed a set of structural models that

• could represent the synthesized Janus particles. The suggested DFT structural models aim to understand the atomic arrangement at the interface of the Janus particle. These models are Pd epitaxially growing over Ag(111) (Ag/Pd model), the growth of Ag3Pd over Ag(111) (Ag/AgPd model), and both Ag and Pd

Electron-induced ligand loss from iron tetracarbonyl methyl acrylate

• Hlib Lyshchuk,
• Atul Chaudhary,
• Thomas F. M. Luxford,
• Miloš Ranković,
• Jaroslav Kočišek,
• Juraj Fedor,
• Lisa McElwee-White and
• Pamir Nag

Beilstein J. Nanotechnol. 2024, 15, 797–807, doi:10.3762/bjnano.15.66

• set to around 100 (M/ΔM). DFT calculations DFT-based structure optimization calculations have been performed using Gaussian 16 software [30]. All calculations were conducted using the commonly employed hybrid functional B3LYP [31] with a 6-31++G(d,p) [32][33] basis set and included the GD3 empirical

• fragments from the reaction Fe(CO)4(η2-C4H6O2) + e−. Supporting Information Supporting Information contains details of the DFT calculation, ion yield curves for dissociative ionization, and FTIR, NMR and UV–vis spectra of the sample. Supporting Information File 16: Additional experimental data. Funding

Stiffness calibration of qPlus sensors at low temperature through thermal noise measurements

• Laurent Nony,
• Sylvain Clair,
• Daniel Uehli,
• Aitziber Herrero,
• Jean-Marc Themlin,
• Andrea Campos,
• Franck Para,
• Alessandro Pioda and
• Christian Loppacher

Beilstein J. Nanotechnol. 2024, 15, 580–602, doi:10.3762/bjnano.15.50

• +∞. The two-sided representation of the DFT forms a strict, self-consistent, mathematical background; however, in the case of the PSD, its one-sided representation is preferred (f ∈ [0;+∞[). In addition, the observables that are measured from stochastic signals usually relate to rms values (e.g., Vrms

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