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

• -tempered metadynamics (AWT-MetaD) simulations, the adsorption energy was calculated at a temperature of 300 K, a pressure of 1.0 bar, and a neutral pH within the NVT ensemble. Additionally, we measured the interaction energy as a function of surface separation distance (SSD) as a collective variable

• (−21.70kBT to 2.86kBT) [2]. We also show the PMF for glucose with aluminum surfaces, used as the basis for a model of lactose, a sugar highly present in milk, as discussed later, computed using the PMFPredictor software in Figure 6 [38]. Protein–NP interactions To further understand the adsorption energy and

• factors based on the potential energy as a function of distance for each angle, we calculate the average adsorption energy of these configurations. Using this approach, we evaluate the adsorption energies of the entire proteins on aluminum surfaces. To predict the three-dimensional (3D) structures 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

• exhibited the highest activity for CO2RR to carbon monoxide (FE = 81% at −1.1 V vs RHE). This can be explained by the fact that ZIF-8 has the smallest adsorption energy of hydrogen, facilitating the desired CO2RR process. The outcomes of this study serve as a foundation for the exploration of transition

• −1.0 V (RHE), whereas the values were 48.8% and 34.7% for Fe-doped ZIF-8 and Ni-doped ZIF-8 at −1.2 V (RHE), respectively (Figure 4b). These results were confirmed by theoretical calculations, which indicated the lowest COOH adsorption energy of Cu-doped ZIF-8 (Figure 4c). Cu-based MOF nanomaterials Cu

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

• ][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

• structures on metallic surfaces, such as Au(111), are different from those on a HOPG surface, even if the molecular building blocks are the same [62][63][64]. This is because of the different molecule–substrate interactions on Au(111) and HOPG. The adsorption energy of alkyl chains on Au(111) has been

• overlapped, Figure 4d,h). In the case of C22, both partial double-deck assembly and completely adsorbed alkyl chains were observed in different domains owing to the increased adsorption energy afforded by the chain length (Figure 4f,i). The balance between alkyl chain adsorption on a surface and

Metal-organic framework-based nanomaterials as opto-electrochemical sensors for the detection of antibiotics and hormones: A review

• Akeem Adeyemi Oladipo,
• Saba Derakhshan Oskouei and
• Mustafa Gazi

Beilstein J. Nanotechnol. 2023, 14, 631–673, doi:10.3762/bjnano.14.52

• in MOFs can either be quenched or enhanced. Due to their exceptional characteristics, MOFs have found usage in a variety of fields, including sensors, gas adsorption, energy storage, drug delivery, catalysis, water treatment, and bio-medical imaging [89][90][91][92][93][94][95][96][97][98][99][100

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

• aspect is the electronic coupling between the molecules and the metallic substrate. In this case, the key parameter is the adsorption energy (Ea), which is defined as the energy required to desorb a molecule from the surface. A high Ea is characteristic of molecules chemisorbed on the substrate, where a

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

• drop is not disrupted during application onto a substrate. In contrast, when the oxide skin breaks, new oxide forms at the solid–liquid interface with a substrate, which results in adhesion. Also, the wetting of a liquid Ga–In alloy has been related to the adsorption energy of gallium on three

• different substrates (steel, gold, and Al) [13], with the wetting becoming better as the adsorption energy of gallium onto the substrate becomes more negative. In the case of Fe and Cu substrates, it was observed that liquid gallium reacts with the substrate to form an intermetallic layer at the gallium

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

• 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

Electrostatic pull-in application in flexible devices: A review

• Teng Cai,
• Yuming Fang,
• Yingli Fang,
• Ruozhou Li,
• Ying Yu and
• Mingyang Huang

Beilstein J. Nanotechnol. 2022, 13, 390–403, doi:10.3762/bjnano.13.32

• et al. [33] used molecular dynamics to compare the adsorption energies of GR-Au and GR-GR structures. The GR-GR structure has a higher adsorption energy of 307 mJ/m2. Mizuta et al. [7][35] assumed that the use of a GR-GR electrode structure could avoid the uncontrollable microscale interactions

Molecular assemblies on surfaces: towards physical and electronic decoupling of organic molecules

• Sabine Maier and
• Meike Stöhr

Beilstein J. Nanotechnol. 2021, 12, 950–956, doi:10.3762/bjnano.12.71

• these ultrathin interfacial layers significantly reduce both the molecular adsorption energy and the hybridization of molecular states with the electronic bands in metals and semiconductors. However, charge transport is not completely inhibited, and electrons can still tunnel from the metal through

• . Due to lowered diffusion barrier and adsorption energy, the two-dimensional molecular layers can be affected by dewetting and may change into three-dimensional clusters [47]. In return, the reduced molecule–surface interaction on insulating films or bulk insulators can stabilize highly reactive

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

• equivalent neighbour sites corresponding to adsorption site atop_Mo is the most favourable Co2 configuration, with a computed adsorption energy of −6.05 eV/atom. Adatoms originally adsorbed as equivalent neighbours at site atop_S migrate to site atop_Mo instead (Figure 3A,B). This adsorption mode is more

• triangle; in the latter, the third adatom sits atop the two other adatoms. The most favourable configuration for Co3 is the 2D triangle at site atop_Mo with a computed adsorption energy of −6.13 eV/atom (Figure 5E). The line and 3D triangle configurations are, however, competitive in energy. The line

• configuration is more favourable by between 0.01 and 0.32 eV depending on the initial site at which the Co atoms bind. The 2D triangle with Co atoms at site atop_S has the least favourable adsorption energy of −4.22 eV/atom (Figure 5D). This configuration also has the weakest metal–metal interaction energy of

Reconstruction of a 2D layer of KBr on Ir(111) and electromechanical alteration by graphene

• Zhao Liu,
• Antoine Hinaut,
• Stefan Peeters,
• Sebastian Scherb,
• Ernst Meyer,
• Maria Clelia Righi and
• Thilo Glatzel

Beilstein J. Nanotechnol. 2021, 12, 432–439, doi:10.3762/bjnano.12.35

• ]. Compared to the adsorption energy, the ionic interaction within the layer is typically stronger such that structural deformations are weak [25]. However, it was demonstrated that a NaCl adlayer on Ag(100), besides strongly reducing the overall work function, can create clearly modulated dipole moment

• system and of slightly modified ones (21 × 2, 12 × , and 12 × 2) gave the best results in terms of system stability only for modified structural arrangements of the KBr layer. Clusters of three KBr units are periodically formed to minimize the overall adsorption energy. The calculated adsorption energy

• for the 12 × and for the larger 12 × 2 configuration is in both cases −5.31 eV/nm2 (−0.82 eV/unit, the adsorption energy in a unit cell) and thus stronger than on Cu(111), where it was −2.43 eV/nm2 [18]. Calculation of the specific adsorption energies of K and Br and their distance from the Ir

TiO_x/Pt₃Ti(111) surface-directed formation of electronically responsive supramolecular assemblies of tungsten oxide clusters

• Marco Moors,
• Yun An,
• Agnieszka Kuc and
• Kirill Yu. Monakhov

Beilstein J. Nanotechnol. 2021, 12, 203–212, doi:10.3762/bjnano.12.16

• -coordinated tungsten site possesses a localized 5d electron pair and, thus, can be regarded as an oxygen-deficient defect site [11]. This results in a significantly increased oxygen adsorption energy of −78 kcal·mol−1 for the W3O8 cluster. During the past decades, W3O9 clusters were investigated on different

• (compare the upper right areas of Figure 3a and Figure 3b). We assume that this effect is caused by the unsealed oxygen ion, which is absorbed by the oxygen-depleted TiOx layer and, thus, locally disturbs the order of the above-lying W3O9 layer. However, the expected high adsorption energy of oxygen in

Selective detection of complex gas mixtures using point contacts: concept, method and tools

• Alexander P. Pospelov,
• Victor I. Belan,
• Dmytro O. Harbuz,
• Volodymyr L. Vakula,
• Lyudmila V. Kamarchuk,
• Yuliya V. Volkova and
• Gennadii V. Kamarchuk

Beilstein J. Nanotechnol. 2020, 11, 1631–1643, doi:10.3762/bjnano.11.146

• molecule, the molecule can be characterized by a certain energy of interaction with the gas-sensing matrix material (i.e., the adsorption energy). Any adsorption event in the Yanson point contact entails a redistribution of the electron density in the conduction channel of the point contact, the scattering

Detecting stable adsorbates of (1S)-camphor on Cu(111) with Bayesian optimization

• Jari Järvi,
• Patrick Rinke and
• Milica Todorović

Beilstein J. Nanotechnol. 2020, 11, 1577–1589, doi:10.3762/bjnano.11.140

• corresponding charge distribution of an isolated molecule. With this analysis, we study the effect of adsorption on the electronic structure of camphor in the identified stable structures. First-principles calculations We use density-functional theory to calculate the adsorption energy of camphor on Cu(111) in

• approximation of a single molecule on the surface, with an average lateral separation of 10 Å between the periodic images of camphor and 50 Å separation between the periodic Cu(111) slabs. The adsorption energy Eads is calculated as in which Etot is the total energy of the camphor/Cu(111) system, ECu is the

• 2D translational search in the x–y plane. We learned about the adsorption height range of camphor on Cu(111) from a 1D BOSS search (Figure 2b) within the limits z ∈ [3, 7] Å (other variables were set to (x, y, α, β, γ) = (0, 0, 0, 0, 0)). The predicted minimum of the adsorption energy converged in

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

• islands on the 2BL film. The findings demonstrate the guiding effect of the cobalt oxide films of different thickness and the effect of functional surface anchoring. Keywords: adsorption energy; molecular rotors; porphyrins; self-assembly; transition metal oxides; Introduction Due to their variability

• repulsive interaction between the two phenyl rings and the surface causes the molecule macrocycle to bend considerably. The largest surface height difference between carbon atoms of the macrocycle amounts to 0.8 Å. The calculated adsorption energy is Eads = −(Etotal − ECoDPP − ECoO/Ir) = 2.7 eV. The

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

• adsorption [26][29][30][31] and adsorption of larger structures such as nanoparticles [25] or metal chains [24]. Studies of single-atom adsorption have focused on screening the stability of a range of elements at TMD monolayers. As an example, Wang et al. [26] studied the adsorption energy, stable geometries

• , magnetic and electronic properties of first-row transition metal atoms adsorbed on a monolayer of MoS2. All metals studied adsorb strongly on the MoS2 monolayer, except for Zn, whereby the adsorption energy depends on the identity of the adsorbed element; this is proposed to be related to the number of d

• adsorbed. Li et al. [29] find that normally semiconducting MoS2 monolayers can be tuned to exhibit metallic or semi-metallic behaviour depending on the adatom type. All atoms studied had favourable adsorption energies. Mg had the weakest interaction with a computed adsorption energy of 0.60 eV, while Mn

Kelvin probe force microscopy work function characterization of transition metal oxide crystals under ongoing reduction and oxidation

• Dominik Wrana,
• Karol Cieślik,
• Wojciech Belza,
• Christian Rodenbücher,
• Krzysztof Szot and
• Franciszek Krok

Beilstein J. Nanotechnol. 2019, 10, 1596–1607, doi:10.3762/bjnano.10.155

• ) of 233–283 K (428–523 K) calculated by Baniecki et al. [52] suggests that our surface, which is predominantly TiO2-terminated, is cleaned of those adsorbates after annealing, hence the 0.35 eV difference in the WF. The lower response of TiO to annealing is a hint of the higher adsorption energy of

Pure and mixed ordered monolayers of tetracyano-2,6-naphthoquinodimethane and hexathiapentacene on the Ag(100) surface

• Robert Harbers,
• Timo Heepenstrick,
• Dmitrii F. Perepichka and
• Moritz Sokolowski

Beilstein J. Nanotechnol. 2019, 10, 1188–1199, doi:10.3762/bjnano.10.118

• of surface between the molecules) and thus provide only a limited adsorption energy per area. We propose that the repulsive intermolecular interactions that we discussed above are related to negative partial charges on the electron-rich sulfur atoms at the periphery of the HTPEN molecule. The

• transforms into a compressed structure of the point-on-line type with a by 9% smaller unit cell. Presumably, the related gain in the adsorption energy per area overcompensates the loss in interfacial energy due to the lifting of the registry of the structure with the substrate (commensurate/point-on-line

A carrier velocity model for electrical detection of gas molecules

• Ali Hosseingholi Pourasl,
• Sharifah Hafizah Syed Ariffin,
• Mohammad Taghi Ahmadi,
• Razali Ismail and
• Niayesh Gharaei

Beilstein J. Nanotechnol. 2019, 10, 644–653, doi:10.3762/bjnano.10.64

• exposed to each of these gas molecules and its band structure and I–V characteristic variations before and after gas adsorption are studied; also, the adsorption energy and charge transfer between gas molecules and the AGNR surface are calculated and discussed. In the adsorption process of CO, different

• and C–N–O angle of 90.1°. The bond length of N–O was 1.24 Å after adsorption, which was an increase by 0.07 Å, as presented in Figure 4. The data presented in Table 1 gives the CO and NO adsorption energy on the AGNR and the amount of charge between each gas molecule and the substrate, which is

• calculated using Mulliken population analysis. The adsorption energy (Ea) of the gas molecules on the AGNR is calculated by the expression that follows [32]: where E(AGNR+gas), EAGNR and Egas are the total energy of the gas molecule on the AGNR, the relaxed AGNR, and a single gas molecule, respectively. The

Mo-doped boron nitride monolayer as a promising single-atom electrocatalyst for CO₂ conversion

• Qianyi Cui,
• Gangqiang Qin,
• Weihua Wang,
• Lixiang Sun,
• Aijun Du and
• Qiao Sun

Beilstein J. Nanotechnol. 2019, 10, 540–548, doi:10.3762/bjnano.10.55

• catalyst. Therefore, we calculated the adsorption energy (ΔEads) of CO2 and H2O on TM-doped BN monolayers. The ΔEads of all structures is calculated using ΔEads = Egas–catal − Egas − Ecatal, where Egas–catal represents the energy of the whole absorbed structure, and Egas and Ecatal represent the energy of

• parameters, such as C–O bond length (Figure 1b) and the angle (Figure 1c) of the CO2 molecule adsorbed onto the TM-doped BN. As shown in Figure 1a, there are significant differences in the CO2 adsorption on the various TM-doped BN monolayers, where the system with the more negative value of adsorption energy

• means a stronger interaction. Therefore, it can be seen clearly from Figure 1a that there is weak adsorption between CO2 and some of the TM-doped BN monolayers, including Sc, Mn, Fe, Co, Ni, Zn, Ru, Rh, Pd and Ag, whose adsorption energy values are not negative enough to satisfy the requirements as

Intuitive human interface to a scanning tunnelling microscope: observation of parity oscillations for a single atomic chain

• Sumit Tewari,
• Jacob Bakermans,
• Christian Wagner,
• Federica Galli and
• Jan M. van Ruitenbeek

Beilstein J. Nanotechnol. 2019, 10, 337–348, doi:10.3762/bjnano.10.33

• happens while approaching a surface or an adatom from the top, a jump to contact also occurs while approaching the adatom laterally parallel to the surface. Because the corrugation energy in metallic surfaces is usually 1/10 to 1/3 of the adsorption energy [45], this jump can even be larger in the lateral

Graphene-enhanced metal oxide gas sensors at room temperature: a review

• Dongjin Sun,
• Yifan Luo,
• Marc Debliquy and
• Chao Zhang

Beilstein J. Nanotechnol. 2018, 9, 2832–2844, doi:10.3762/bjnano.9.264

• authors. NH3 adsorbed on rGO has a smaller adsorption energy than other gases. Strong hydrogen bonds were formed between hydrogen atoms (NH3) and the residual oxygen atoms on rGO, facilitating the interaction of NH3 with rGO. Thus the selectivity to NH3 was good. The authors found that water molecules

• authors [95] added n-type semiconductor SnO2 to the NiO–graphene hybrids (p-type) to form p–n heterojunctions and found that the sensitivity of the SnO2–NiO–graphene sensor was about 10-times that of the NiO–graphene sensor. The authors claimed that the low adsorption energy of NO2 on the surface of SnO2

Improved catalytic combustion of methane using CuO nanobelts with predominantly (001) surfaces

• Qingquan Kong,
• Yichun Yin,
• Bing Xue,
• Yonggang Jin,
• Wei Feng,
• Zhi-Gang Chen,
• Shi Su and
• Chenghua Sun

Beilstein J. Nanotechnol. 2018, 9, 2526–2532, doi:10.3762/bjnano.9.235

• is the most reactive surface, which is consistent with our work as demonstrated below. Two indicators, namely the adsorption energy (AE) and dissociation energy (DE, energy change from physical adsorption to dissociative adsorption), are employed for the analysis. The surface models are shown in

• CH4 oxidation based on the criteria of adsorption energy and dissociation energy. These calculations were experimentally examined with the use of CuO NBs comprised of predominantly (001) surfaces, which performed better than CuO NBs and NPs, achieving almost complete oxidation at a temperature of 600

• reactant to product). Based on our tests, both spin-polarization and vdW corrections are necessary, especially for the calculation of intermediate radicals involved in CH4 oxidation (e.g., CH2*, CH* and O*). During the quick screening of surfaces for CH4 adsorption, the adsorption energy (AE) and

SO₂ gas adsorption on carbon nanomaterials: a comparative study

• Deepu J. Babu,
• Divya Puthusseri,
• Frank G. Kühl,
• Sherif Okeil,
• Michael Bruns,
• Manfred Hampe and
• Jörg J. Schneider

Beilstein J. Nanotechnol. 2018, 9, 1782–1792, doi:10.3762/bjnano.9.169

• physisorption was theoretically studied by Furmaniak and co-workers [42]. Using the hyper-parallel tempering Monte Carlo method, they found that the influence of the oxygen functionalities is more pronounced at lower relative pressures (P/P0 < 0.3) and attributed it to the increase in the adsorption energy

Free-radical gases on two-dimensional transition-metal disulfides (XS₂, X = Mo/W): robust half-metallicity for efficient nitrogen oxide sensors

• Chunmei Zhang,
• Yalong Jiao,
• Fengxian Ma,
• Sri Kasi Matta,
• Steven Bottle and
• Aijun Du

Beilstein J. Nanotechnol. 2018, 9, 1641–1646, doi:10.3762/bjnano.9.156

• . The binding position and adsorption energy are analyzed in detail. In terms of the projected density of states (PDOS) and orbital contribution, our results offer a deep insight into the Fermi-level pinning mechanism. In addition, we expand the calculations to other 2D layered materials including GaS

• force are converged to 10−6 eV and 0.001 eV/Å, respectively. The calculations on band structures and charge density are undertaken with an energy cut-off of 500 eV for the plane-wave expansion and Monkhorst–Pack k-point meshes of 3 × 3 × 1 in the whole Brillouin zone. The adsorption energy (binding

• alternating corners (S–X–S) in a honeycomb network. Figure 1 illustrates the top and side view structures of the favorable NO and NO2 adsorption position on the 3 × 3 supercell of XS2 (X = Mo, W), and Table 1 summarizes the corresponding values of adsorption energy and magnetic moment. The equilibrium height