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

• structures. In the general case, the reaction–diffusion equation for the field x1(r,t) has the form The reaction term R(x1,x2) is responsible for adsorption, desorption, and diffusion of adatoms between neighbor layers. The adsorbate flow J is defined through the free energy ℱ of the adsorbed layer Here, D0

• in the adsorbate concentration on the current layer by the term Rt = kt(x2 − x1). The free energy ℱ in Equation 3 for the first adsorptive layer has the form [31][32]: The first term on the right-hand side of Equation 5 is responsible for the entropic non-interactive part, f0(x1) = x1ln(x1) + (1 − x1

Effect of radiation-induced vacancy saturation on the first-order phase transformation in nanoparticles: insights from a model

• Aram Shirinyan and
• Yuriy Bilogorodskyy

Beilstein J. Nanotechnol. 2024, 15, 1453–1472, doi:10.3762/bjnano.15.117

• the Gibbs free energy and kinetic rate theory [17]. Shen delineates five size-dependent regions that govern the material’s response to irradiation. Nevertheless, Shen’s approach remains qualitative, highlighting the need for a more comprehensive thermodynamic assessment to enhance our understanding of

• ) the nucleation of a new phase. We leverage this competition to develop a fundamental description, employing both a thermodynamic approach based on the calculation of Gibbs free energy and a kinetic approach based on chemical rate theory. Given the complexity arising from multiple factors, it is

• irradiation, which generate vacancies and interstitial atoms in both the interior and on the surfaces of the nanoparticle. Our approach utilizes thermodynamic calculations to determine the Gibbs free energy of a nanoparticle in various phase states with vacancy-type defects. Additionally, we consider the size

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

• so-called NPT conditions, for a period of 4.00 ns, with a time step of 0.25 fs, starting from the system in equilibrium at 300 K. The initial system consisted of a representative GO flake obtained from [73], with dimensions of 42 × 20 Å and an oxidation level of 12.5%, and the TA free-energy-minimum

Comparative analysis of the ultrastructure and adhesive secretion pathways of different smooth attachment pads of the stick insect Medauroidea extradentata (Phasmatodea)

• Julian Thomas,
• Stanislav N. Gorb and
• Thies H. Büscher

Beilstein J. Nanotechnol. 2024, 15, 612–630, doi:10.3762/bjnano.15.52

Controllable physicochemical properties of WO_x thin films grown under glancing angle

• Rupam Mandal,
• Aparajita Mandal,
• Alapan Dutta,
• Rengasamy Sivakumar,
• Sanjeev Kumar Srivastava and
• Tapobrata Som

Beilstein J. Nanotechnol. 2024, 15, 350–359, doi:10.3762/bjnano.15.31

• inhibition of crystallization at lower thicknesses arises mainly because of a considerable contribution of the surface energy to the total Gibbs free energy of crystallization, resulting in a higher crystallization temperature and/or time [47][48]. It can be concluded that the annealing condition (i.e., 673

Nanomedicines against Chagas disease: a critical review

• Maria Jose Morilla,
• Kajal Ghosal and
• Eder Lilia Romero

Beilstein J. Nanotechnol. 2024, 15, 333–349, doi:10.3762/bjnano.15.30

• advantageous because of the extraordinarily high BNZ loading, unexplored issues may arise from its huge specific surface area and interfacial free energy. Nanocrystals are thermodynamically unstable, with a tendency to aggregate, undergoing Oswald ripening and changes in the crystal polymorph, inducing

Multiscale modelling of biomolecular corona formation on metallic surfaces

• Parinaz Mosaddeghi Amini,
• Ian Rouse,
• Julia Subbotina and
• Vladimir Lobaskin

Beilstein J. Nanotechnol. 2024, 15, 215–229, doi:10.3762/bjnano.15.21

• , enabling a comprehensive analysis of the AA–NP interactions. For a detailed explanation of the method used in this study, please refer to previous reports [2][24][28] where the method has been described in depth. Figure 4 and dataset [37] show the obtained free energy of adsorption in units of kBT. The

• , and a CG competitive adsorption model. The figure provides an overview of input and output data at each scale. Adsorption free energy profiles of SCAs on three aluminum fcc slabs as a function of the surface separation distance (SSD). These profiles were calculated using all-atom AWT-MetaD. The

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

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

• and, therefore, unrealized bonding energy (surface energy). When two crystalline solids bind together, the atoms or molecules form an interface with preferred plane orientations determined by the strength of bonding, which can be quantified using the concepts of interfacial free energy and the work of

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

• /by/4.0/). (a) A graphic representation of the preparation of MzZny/ZIF-8, (b) Faradaic efficiency for the CO production using different materials, (c) diagram of free energy for CO2RR. Figure 4 was adapted from [44], J. H. Cho et al., “Transition Metal Ion Doping on ZIF-8 Enhances the Electrochemical

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

• explained by the nonlinearity of the entropy term in the Gibbs free energy. 3.2 Pore size The fabrication of nanoscale porous networks has attracted attention owing to their ability to accommodate guest molecules in the confined pores. Modification of the alkyl chain length facilitated the tuning of the

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

Laser-processed antiadhesive bionic combs for handling nanofibers inspired by nanostructures on the legs of cribellate spiders

• Sebastian Lifka,
• Kristóf Harsányi,
• Erich Baumgartner,
• Lukas Pichler,
• Dariya Baiko,
• Karsten Wasmuth,
• Johannes Heitz,
• Marco Meyer,
• Anna-Christin Joel,
• Jörn Bonse and
• Werner Baumgartner

Beilstein J. Nanotechnol. 2022, 13, 1268–1283, doi:10.3762/bjnano.13.105

• approach related to the surface free energy of the fluid, we use an energy approach related to the bending energy of the nanofibers to describe the fiber adhesion on structured surfaces. An important point is that the theory presented here deals with cylindrical fibers that come into contact with the

Bioselectivity of silk protein-based materials and their bio-inspired applications

• Hendrik Bargel,
• Vanessa T. Trossmann,
• Christoph Sommer and
• Thomas Scheibel

Beilstein J. Nanotechnol. 2022, 13, 902–921, doi:10.3762/bjnano.13.81

• , antimicrobial, and antibiofouling properties, including the formation of an oriented monolayer of bacterial flagellin proteins on hydrophobic surfaces [73], a reduction of oral bacteria adhesion on dental brackets by more than 95% due to a reduced surface free energy [74], and the fabrication of antifouling

Temperature and chemical effects on the interfacial energy between a Ga–In–Sn eutectic liquid alloy and nanoscopic asperities

• Yujin Han,
• Pierre-Marie Thebault,
• Corentin Audes,
• Xuelin Wang,
• Haiwoong Park,
• Jian-Zhong Jiang and
• Arnaud Caron

Beilstein J. Nanotechnol. 2022, 13, 817–827, doi:10.3762/bjnano.13.72

• tension can be defined as the work to create a new unit area of surface reversibly. For a single component liquid, this translates as γ*A = Fs, where A is the surface area and Fs is the Helmholtz free energy of the surface. In the case of a multicomponent and single-phase liquid, this equality is reduced

• by chemical segregation at the surface, that is, where µi is the chemical potential of the i-th component and Γi is its adsorption [26]. By neglecting the effect of surface segregation on the surface tension, the differential of the Helmholtz free energy of the surface can be written as dFs = γ*dA

Design and selection of peptides to block the SARS-CoV-2 receptor binding domain by molecular docking

• Kendra Ramirez-Acosta,
• Ivan A. Rosales-Fuerte,
• J. Eduardo Perez-Sanchez,
• Alfredo Nuñez-Rivera,
• Josue Juarez and
• Ruben D. Cadena-Nava

Beilstein J. Nanotechnol. 2022, 13, 699–711, doi:10.3762/bjnano.13.62

• analysis of the selected peptides was carried out by the Tepitool software using specific alleles from the human major histocompatibility complex class I (MHC I) [36]. Peptides with low binding to MHC I molecules were considered (50 nM ≤ IC50 ≤ 500 nM) according to Calis and Adhikari [37][38] Free energy

• of RBD–ligand by PRODIGY The protein binding energy prediction (PRODIGY) web server is an effective predictive model based on intermolecular contacts in protein–protein complexes based on their 3D structure [39]. This tool predicts the binding free energy between protein complexes with great accuracy

Sputtering onto liquids: a critical review

• Anastasiya Sergievskaya,
• Adrien Chauvin and
• Stephanos Konstantinidis

Beilstein J. Nanotechnol. 2022, 13, 10–53, doi:10.3762/bjnano.13.2

• developed by Döring and Becker in 1935 [88]. It is worth noting that CNT treats nuclei as fragments of the bulk phase having the same macroscopic properties. This, as we know today, is not accurate since NPs and especially their nuclei have a different surface free energy [77]. The mechanism of sulfur (S

Impact of electron–phonon coupling on electron transport through T-shaped arrangements of quantum dots in the Kondo regime

• Patryk Florków and
• Stanisław Lipiński

Beilstein J. Nanotechnol. 2021, 12, 1209–1225, doi:10.3762/bjnano.12.89

• interdot hoppings and dot-lead hybridization. The stable mean field solutions are found from the minimum of the free energy with respect to the mean values of boson operators and Lagrange multipliers. For the high-symmetry coupling cases discussed, where two Kondo dots play identical roles, the number of

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

• carbon atom of P42–P44 (grey: C; white: H; yellow: S; blue: N; orange: F; pink: Cl). (b) Free-energy diagrams for H2 evolution via a single-site reaction pathway at 0 V vs RHE on the halogen-substituted carbon atom of COFs. Reproduced from [67]. Copyright © 2020 Wiley-VCH GmbH. Used with permission from

Kondo effects in small-bandgap carbon nanotube quantum dots

• Patryk Florków,
• Damian Krychowski and
• Stanisław Lipiński

Beilstein J. Nanotechnol. 2020, 11, 1873–1890, doi:10.3762/bjnano.11.169

• . It takes the form: where are the pseudofermion occupation operators and fls is defined by fls = dlszls with the boson operator The mean-field solutions are found from the minimum of the free energy with respect to the mean values of slave-boson operators and Lagrange multipliers. The SBMFA method

Analysis of catalyst surface wetting: the early stage of epitaxial germanium nanowire growth

• Owen C. Ernst,
• Felix Lange,
• David Uebel,
• Thomas Teubner and
• Torsten Boeck

Beilstein J. Nanotechnol. 2020, 11, 1371–1380, doi:10.3762/bjnano.11.121

• ) with respect to their free energy is examined here. The decisive factor for the theoretical considerations is the interfacial energy. In order to achieve a better understanding of the interfacial interactions, three different models for estimating the interfacial energy are presented here: (i) fully

• physical vapour deposition (UHV−PVD). The theoretical models are based on a fundamental description of the dewetting phenomenon from an energetic point of view. Closer attention is given to the thermodynamic differences between gold and silicon or between gold and silicon oxide in terms of free energy and

• can be found in the Experimental section. The resulting free energy leads to different nanodroplets, which changed their catalytic behaviour during nanowire growth. Results and Discussion Theoretical results Gold on silicon oxide Figure 1 shows the first derivative of the free energy with respect to

Magnetic-field-assisted synthesis of anisotropic iron oxide particles: Effect of pH

• Andrey V. Shibaev,
• Petr V. Shvets,
• Darya E. Kessel,
• Roman A. Kamyshinsky,
• Anton S. Orekhov,
• Sergey S. Abramchuk,
• Alexei R. Khokhlov and
• Olga E. Philippova

Beilstein J. Nanotechnol. 2020, 11, 1230–1241, doi:10.3762/bjnano.11.107

• cylindrical shape is less favorable due to its higher surface free energy. So far, various methods for the preparation of iron oxide nanorods have been proposed [8][11][23][26][27][28][29][30][31][32][33][34][35][36][37][38][39][40][41][42][43][44][45][46]. These methods include co-precipitation [27][28][29

• shape of the primary nanocrystals, so that the adjacent nanocrystals can mutually orient along their facets that is along the same crystal plane {220}. The attachment of the single-crystal nanorods releases the interfacial tension [22], thus reducing the free energy. However, if the bound nanocrystals

Silver-decorated gel-shell nanobeads: physicochemical characterization and evaluation of antibacterial properties

• Marta Bartel,
• Katarzyna Markowska,
• Marcin Strawski,
• Krystyna Wolska and
• Maciej Mazur

Beilstein J. Nanotechnol. 2020, 11, 620–630, doi:10.3762/bjnano.11.49

• reduction of AgNO3 with sodium borohydride). Since polystyrene is hydrophobic, the adsorption of hydrophilic Ag species in aqueous medium results in a decrease of the Gibbs surface free energy. The advantage of this method is its simplicity. However, even though it was demonstrated that the resulting

Using gold nanoparticles to detect single-nucleotide polymorphisms: toward liquid biopsy

• María Sanromán Iglesias and
• Marek Grzelczak

Beilstein J. Nanotechnol. 2020, 11, 263–284, doi:10.3762/bjnano.11.20

• achieved by a cascade of hybridization reactions prior to the optical signal transduction. One of the mechanisms that are discussed in the following section benefits from free energy driving cascades of toehold-mediated strand-displacement reactions. Other heavily exploited mechanisms are based on the

Formation of metal/semiconductor Cu–Si composite nanostructures

• Natalya V. Yumozhapova,
• Andrey V. Nomoev,
• Vyacheslav V. Syzrantsev and
• Erzhena C. Khartaeva

Beilstein J. Nanotechnol. 2019, 10, 2497–2504, doi:10.3762/bjnano.10.240

• formed (Figure 2a). The simulated system seeks to minimise the surface free energy. Therefore, because the surface tension of copper is greater than that of silicon, the silicon atoms are segregated to the surface of the cluster, and copper atoms are segregated to the cluster core. The nucleus formed