Supramolecular hydration structure of graphene-based hydrogels: density functional theory, green chemistry and interface application

• Hon Nhien Le,
• Duy Khanh Nguyen,
• Minh Triet Dang,
• Huyen Trinh Nguyen,
• Thi Bang Tam Dao,
• Trung Do Nguyen,
• Chi Nhan Ha Thuc and
• Van Hieu Le

Beilstein J. Nanotechnol. 2025, 16, 806–822, doi:10.3762/bjnano.16.61

• described in the results and discussion. Methods Computation method of density functional theory First-principles calculations based on DFT were conducted using the Vienna ab initio simulation software (VASP) and a high-performance computing system (HPC). The projector-augmented wave method (PAW) was

Water in nanoporous hexagonal boron nitride nanosheets: a first-principles study

• Juliana A. Gonçalves,
• Ronaldo J. C. Batista and
• Marcia C. Barbosa

Beilstein J. Nanotechnol. 2025, 16, 510–519, doi:10.3762/bjnano.16.39

• desalination technology [4][5][6]. Computational methods have been employed to enhance the understanding of nanoscale desalination processes. In this context, the use of molecular dynamics and ab initio calculations allows for the study of the physics involved in nanostructured membrane materials designed to

Impact of adsorbate–substrate interaction on nanostructured thin films growth during low-pressure condensation

• Alina V. Dvornichenko,
• Vasyl O. Kharchenko and
• Dmitrii O. Kharchenko

Beilstein J. Nanotechnol. 2025, 16, 473–483, doi:10.3762/bjnano.16.36

• adsorbate can be found in real experiments or can be calculated by atomistic simulations (ab initio techniques or molecular dynamics simulations). In our study, a variation in means a usage of different materials for both substrate and adsorbate to simulate the formation of stable surface structures during

Mechanistic insights into endosomal escape by sodium oleate-modified liposomes

• Ebrahim Sadaqa,
• Satrialdi,
• Fransiska Kurniawan and
• Diky Mudhakir

Beilstein J. Nanotechnol. 2024, 15, 1667–1685, doi:10.3762/bjnano.15.131

Heterogeneous reactions in a HFCVD reactor: simulation using a 2D model

• Xochitl Aleyda Morán Martínez,
• José Alberto Luna López,
• Zaira Jocelyn Hernández Simón,
• Gabriel Omar Mendoza Conde,
• José Álvaro David Hernández de Luz and
• Godofredo García Salgado

Beilstein J. Nanotechnol. 2024, 15, 1627–1638, doi:10.3762/bjnano.15.128

• . Different tools such as ab initio density functional theory [13][14], kinetic Monte Carlo simulations [15][16], and reactive molecular dynamics simulations [17][18] have been used to understand the chemical reactions underlying the growth of the films [19]. Modeling the reaction mechanism in both two

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

• modeling, including reactive classical molecular dynamics and ab initio calculations, we reveal that TA preferentially binds to the most reactive sites on GO surfaces via the oxygen-containing groups or the carbon matrix; van der Waals interaction forces dominate the binding energy. TA exhibits a dose

• are useful to predict and interpret experimental results. We performed, therefore, a multilevel study with different theory levels; reactive classical molecular dynamics enabled the exploration of the chemical and conformational changes of TA and GO, whereas ab initio calculations provided information

• surface of a GO flake in an aqueous environment. This allowed us to explore the chemical and conformational changes occurring in TA and GO. Additionally, ab initio calculations were conducted to investigate the electronic properties of the system, including the identification of the most reactive sites on

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

• astonishing device performance. We use ab initio modeling for the material prediction, while classical drift–diffusion drives the device simulations. Hybrid functionals calculate electronic and optical properties to maintain high accuracy. The structural stability has been verified using phonon spectra. The E

• 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

• were covered by Au from the sample surface because of tip–sample interactions as we have observed a tip–sample contact prior to taking the data used here. All calculations were done using the Vienna Ab initio Simulation Package [28][29] (vasp-5.4.4) with the PBE functional [30] and a projector

Atomistic insights into the morphological dynamics of gold and platinum nanoparticles: MD simulations in vacuum and aqueous media

• Evangelos Voyiatzis,
• Eugenia Valsami-Jones and
• Antreas Afantitis

Beilstein J. Nanotechnol. 2024, 15, 995–1009, doi:10.3762/bjnano.15.81

• carried out by Wen et al. [41]. Wang et al. employed ab initio MD to describe the melting of icosahedral Au nanoclusters [42]. The structural and thermal stability of high-index-faceted Pt NPs was addressed by Zeng et al. [43]. Similarly, the thermal stability of unsupported Au NPs was investigated by

• [53]. A combined molecular dynamics and X-ray diffraction analysis of gold NPs has been carried out by Kamiński et al. [54]. The dynamical stability and vibrational properties of Pt nanoclusters by ab initio methods were investigated by Maldonado et al. [55]. A comprehensive review of Pt NPs has been

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

• complement the structural analysis of Janus BNPs, we performed a set of atomic-scale studies using density functional theory [19][20] as implemented in the Vienna Ab Initio Simulation (VASP) package [21][22]. VASP employs a plane wave basis set to represent the electronic states. We used the generalized

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

• principles calculations of the cohesive energy and elastic constants as well as phonon dispersion relations show stability of both hcp and dhcp polytypes of gold [24]. Ab initio studies indicate higher stability of the fcc phase and a tendency towards hcp → fcc phase transformation. However, the calculated

• 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

Current-induced mechanical torque in chiral molecular rotors

• Richard Korytár and
• Ferdinand Evers

Beilstein J. Nanotechnol. 2023, 14, 711–721, doi:10.3762/bjnano.14.57

• Hänggi [11] and Astumian [12] and their collaborators in the context of Brownian motors. It describes the dynamics of a classical angular variable ϑ that is subject to a “ratchet”-type potential in the presence of a (phenomenologically treated) driving torque. Ab initio expressions for the current

• -induced torques have been obtained within the non-equilibrium Green’s function formalism [13][14]. The current excites a variety of molecular vibrational modes, rendering the atomistic analysis of the torque very complex (see [6] for an ab initio calculation of the vibrations). To bring about a controlled

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

Plasmonic nanotechnology for photothermal applications – an evaluation

• A. R. Indhu,
• L. Keerthana and
• Gnanaprakash Dharmalingam

Beilstein J. Nanotechnol. 2023, 14, 380–419, doi:10.3762/bjnano.14.33

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

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

• . 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

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

• the corresponding first principle spectra obtained using the ab initio technique developed by Gougoussis and co-workers [34]. In this previous work [27], we considered Fe dopant atoms in the +3 oxidation state and at varying concentrations x (x = 6–25 atom %) in ZrO2[27]. We found that substituting Zr

• 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

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

• 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

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

• the atomic level, quantum chemistry methods have been utilized to analyze the adsorption energies and optimized structures of different precursor molecules deposited on surfaces [11][12]. Nevertheless, ab initio methods are only applicable to relatively small molecular systems with a typical size of

• up to a few hundred atoms. This makes ab initio approaches of limited use to describe the irradiation-induced chemical transformations occurring during the FEBID process. A breakthrough into the atomistic description of FEBID has been achieved recently by means of irradiation-driven molecular

Prediction of Co and Ru nanocluster morphology on 2D MoS₂ from interaction energies

• Cara-Lena Nies and
• Michael Nolan

Beilstein J. Nanotechnol. 2021, 12, 704–724, doi:10.3762/bjnano.12.56

• Ab initio Simulation Package (VASP) version 5.4 [49]. Three-dimensional boundary conditions were applied and the spin-polarized general gradient approximation (GGA) along with the Perdew–Burke–Ernzerhof (PBE) approximation to the exchange–correlation functional were used to describe the system [50

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

• ]. In this paper, for the first time, we study a new GNM-based photodetector using computational modeling. In order to do a complete device simulation, we initially perform ab initio DFT calculations to investigate the electronic and optical properties of the several materials used in devices channels

• 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

Hexagonal boron nitride: a review of the emerging material platform for single-photon sources and the spin–photon interface

• Stefania Castelletto,
• Faraz A. Inam,
• Shin-ichiro Sato and
• Alberto Boretti

Beilstein J. Nanotechnol. 2020, 11, 740–769, doi:10.3762/bjnano.11.61

• volume sampling, while isolation of single defects or their ab-initio modeling can be a better guide. This holds even if the assignment to specific defects may be challenging without being able to address their ensemble generation. For these materials, atomic resolution methods could be used, such as

• relevant property for SPE. The SPE was modeled with a 3-level system with ≈ 2.2 ns, ≈ 2.2 ns and ≈ 67.9 ns. Ab-initio simulations have confirmed that VNNB is likely the color center associated with the SPE [111] (Figure 3), and this defect has been modeled as a candidate to provide optical spin readout

DFT calculations of the structure and stability of copper clusters on MoS₂

• Cara-Lena Nies and
• Michael Nolan

Beilstein J. Nanotechnol. 2020, 11, 391–406, doi:10.3762/bjnano.11.30

• out with density functional theory (DFT) using the Vienna ab initio simulation package (VASP) version 5.4 [34]. It uses 3D periodic boundary conditions and the spin-polarized generalized gradient approximation (GGA) using the Perdew–Burke–Ernzerhof (PBE) approximation to the exchange–correlation