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

• densities of OMSs on their channel pore surfaces [61], with a volumetric density of accessible metal sites of 7.5–7.7 mmol·cm−3 [62]. The CO2 binding strength and selectivity are influenced by the nature of the metal center, with Mg2+ ions identified as the preferential adsorption site according to density

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

• 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

• 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

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

• ), 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

• calculations are based on the density functional theory (DFT) as implemented in Quantum Espresso [46]. Our computations employed the generalized gradient approximation (GGA) and Perdew–Burke–Ernzerhof exchange–correlation functionals [47]. The crystal structure of pristine and hydrogenated ψ-graphene has 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

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

• 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

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

• design of future photovoltaic materials. Material simulation using DFT The structural and electronic properties have been investigated using an ab initio computational approach within the density functional theory (DFT) framework as implemented in the Quantum Espresso (QE) code [65][66]. We started our

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

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

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

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

• [4][5][6]. The majority of the research work on Zn clusters is focused on the vdW transition for the Zn clusters. For example, Wang et al. [7] investigated it by using the PW91 functional, which suggested that the transition starts from n = 8. Iokibe et al. [8] obtained a similar result using density

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

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

• 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

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

Transferability of interatomic potentials for silicene

• Marcin Maździarz

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

• [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

• large honeycomb dumbbell (LHDS) silicene (Figure 1) obtained from density functional theory (DFT) and molecular statics (MS) computations were used. Computational cost and performance of the analyzed potentials were compared. Considering the performance and the cost of calculations, the classical

• dumbbell (LHDS) silicene phases from density functional theory (DFT) calculations: lattice parameters a and b (Å), average cohesive energy Ec (eV/atom), average bond length d (Å), average height h (Å), 2D elastic constants Cij (N/m), 2D Young’s modulus E (N/m), Poisson’s ratio ν, and 2D Kelvin moduli Ki (N

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

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

• 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

• 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

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

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

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

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

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

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