Trapping polysulfide on two-dimensional molybdenum disulfide for Li–S batteries through phase selection with optimized binding

• Sha Dong,
• Xiaoli Sun and
• Zhiguo Wang

Beilstein J. Nanotechnol. 2019, 10, 774–780, doi:10.3762/bjnano.10.77

• 3.99 and 3.67 Å, respectively. The large distance and the small binding strength of S8 on 2H-MoS2 and 1T'-MoS2 monolayers indicate that the interaction mainly originates from van der Waals interactions. To understand the binding between LPSs and the 2HMoS2- and 1T'-MoS2 monolayers, the charge-density

Features and advantages of flexible silicon nanowires for SERS applications

• Hrvoje Gebavi,
• Vlatko Gašparić,
• Dubravko Risović,
• Nikola Baran,
• Paweł Henryk Albrycht and
• Mile Ivanda

Beilstein J. Nanotechnol. 2019, 10, 725–734, doi:10.3762/bjnano.10.72

• S16). As reported in [42] we assume that capillary forces dominate over van der Waals forces by several orders of magnitude. During drying, the adhesion between liquid and SiNW surface pulls and bends the SiNWs, changing the substrate morphology and consequently increasing the SERS intensity. Water

The effect of translation on the binding energy for transition-metal porphyrines adsorbed on Ag(111) surface

• Luiza Buimaga-Iarinca and
• Cristian Morari

Beilstein J. Nanotechnol. 2019, 10, 706–717, doi:10.3762/bjnano.10.70

• are detailed here as resulted from DFT calculations. Van der Waals interactions as well as the strong correlation in 3d orbitals of transition metals were taken into account in all calculations, including the structural relaxation. For each system we investigate four relative positions of the metallic

• molecule–surface charge transfer, analyzed for different geometric configurations allows us to propose qualitative models, relevant for the understanding of the self-assembly processes and related phenomena. Keywords: Ag(111) surface; DFT+U; metal porphyrine; van der Waals; Introduction Metalloporphyrins

• . Such modifications of the electronic structure are of great interest for all potential applications. Theoretical assessment of the adsorption mechanism of TMPP on silver in the framework of DFT ask for an accurate estimation of the van der Waals dispersive interactions, which are expected to be

Self-assembly and wetting properties of gold nanorod–CTAB molecules on HOPG

• Imtiaz Ahmad,
• Floor Derkink,
• Tim Boulogne,
• Pantelis Bampoulis,
• Harold J. W. Zandvliet,
• Hidayat Ullah Khan,
• Rahim Jan and
• E. Stefan Kooij

Beilstein J. Nanotechnol. 2019, 10, 696–705, doi:10.3762/bjnano.10.69

• extended along the substrate plane. Such a configuration of CTAB molecules oriented parallel to the HOPG surface has been observed experimentally [53], where van der Waals interactions are dominant between molecules and the substrate. The main focus of the present work is to investigate CTAB

Topochemical engineering of composite hybrid fibers using layered double hydroxides and abietic acid

• Liji Sobhana,
• Lokesh Kesavan,
• Jan Gustafsson and
• Pedro Fardim

Beilstein J. Nanotechnol. 2019, 10, 589–605, doi:10.3762/bjnano.10.60

• LDH-hybridized fibers (HF). The results revealed a variety of correlations between materials and their properties due to characteristic surface morphology, functional groups, hydrogen bonding and natural co-materials such as lignin and hemicelluloses. Attractive and repulsive van der Waals forces

• . The present work focuses on stacking abietic acid and cellulose on each side of LDHs via van der Waals forces of hydrogen bonding. Thus, LDH works as an assembling agent. The raw materials used in this study were bleached pine kraft pulp and unbleached spruce kraft pulp. Bleaching is a process in

Direct observation of the CVD growth of monolayer MoS₂ using in situ optical spectroscopy

• Claudia Beatriz López-Posadas,
• Yaxu Wei,
• Wanfu Shen,
• Daniel Kahr,
• Michael Hohage and
• Lidong Sun

Beilstein J. Nanotechnol. 2019, 10, 557–564, doi:10.3762/bjnano.10.57

• is negligible, for the van der Waals epitaxy of MoS2 on the transparent sapphire substrate, the DT spectrum can thus be generally associated with the absorption of the adlayer. Consequently, the growth can be monitored in situ and in real time, and the detailed information associated with 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

• Ernzerhof (PBE) [56] functional within the generalized gradient approximation (GGA) [57]. The van der Waals (vdW) interactions were described using the empirical correction in Grimme’s scheme [58]. The calculational method has been successfully used for the investigation of selective adsorption and reaction

Mechanical and thermodynamic properties of Aβ₄₂, Aβ₄₀, and α-synuclein fibrils: a coarse-grained method to complement experimental studies

• Adolfo B. Poma,
• Horacio V. Guzman,
• Mai Suan Li and
• Panagiotis E. Theodorakis

Beilstein J. Nanotechnol. 2019, 10, 500–513, doi:10.3762/bjnano.10.51

• to a van der Waals radius, as proposed by Tsai and co-workers [49]. A sphere with the radius enlarged by a factor of 1.24 is built around the atom. If two amino acids have heavy atoms with overlapping spheres, then we consider a native contact between those two Cα atoms. In Figure 2, we show the CG

Polymorphic self-assembly of pyrazine-based tectons at the solution–solid interface

• Achintya Jana,
• Puneet Mishra and
• Neeladri Das

Beilstein J. Nanotechnol. 2019, 10, 494–499, doi:10.3762/bjnano.10.50

• images suggests van der Waals interactions, instead of hydrogen bonding, between the molecules in adjacent linear chains. Thus only the pyridyl nitrogen atoms are responsible for the molecular ordering observed in region I. On the other hand, in region II both the pyridyl nitrogen (N2) and the pyrazine

One-step nonhydrolytic sol–gel synthesis of mesoporous TiO₂ phosphonate hybrid materials

• Yanhui Wang,
• P. Hubert Mutin and
• Johan G. Alauzun

Beilstein J. Nanotechnol. 2019, 10, 356–362, doi:10.3762/bjnano.10.35

• bonds (e.g., van der Waals or hydrogen bonds), while in Class II hybrid materials, they are linked by stronger ionocovalent or covalent bonds [8]. The majority of Class II hybrid materials utilize the stability of the Si–C bond and are based on organosilsesquioxane (R–SiO1.5) or bridged

Nitrous oxide as an effective AFM tip functionalization: a comparative study

• Taras Chutora,
• Bruno de la Torre,
• Pingo Mutombo,
• Jack Hellerstedt,
• Jaromír Kopeček,
• Pavel Jelínek and
• Martin Švec

Beilstein J. Nanotechnol. 2019, 10, 315–321, doi:10.3762/bjnano.10.30

• atomic forces and the total energy were found to be below 10−2 eV/Å and 10−5 eV, respectively. A Monkhorst–Pack grid of 3 × 3 × 1 was used for integration in the Brillouin zone. DFT calculations were performed at the GGA-PBE level including the Tkatchenko–Scheffler treatment of the van der Waals

• probe-particle model [32][45], which takes into account van der Waals (vdW) and electrostatic interactions between the tip and the sample. The calculations were performed varying the effective charge of the probe particle in order to obtain the best possible agreement between the experimental findings

Investigation of CVD graphene as-grown on Cu foil using simultaneous scanning tunneling/atomic force microscopy

• Majid Fazeli Jadidi,
• Umut Kamber,
• Oğuzhan Gürlü and
• H. Özgür Özer

Beilstein J. Nanotechnol. 2018, 9, 2953–2959, doi:10.3762/bjnano.9.274

• explicable with the additional effect of electrostatic forces in the experiments. The sample bias voltage values used in the experiments (up to 500 mV) would result in considerable electrostatic force between the tip and the sample. Also, tips with relatively large cone angles would result in van der Waals

• der Waals (vdW) interaction for a small tip structure only, but not the electrostatic force. The discrepancy in the value of the maximum attractive force and the interaction range of the total measured force, which are much larger than the values derived from the theoretical calculations, is

• maximum attractive force is about 7 nN for both sites. Ondracek et al. calculated the maximum attractive force between a tungsten tip and carbon and hollow sites on graphene to be about 2 nN [25]. However, in their calculations they took into account the short-range interaction and the longer-range van

In situ characterization of nanoscale contaminations adsorbed in air using atomic force microscopy

• Jesús S. Lacasa,
• Lisa Almonte and
• Jaime Colchero

Beilstein J. Nanotechnol. 2018, 9, 2925–2935, doi:10.3762/bjnano.9.271

• contamination; tip cleaning; tip–sample interaction; van der Waals interaction; Introduction Surface science is fundamental to understand many processes in industrial applications, environmental science, biology, medicine and phenomena such as self-assembly [1], friction [2][3] and wetting [4]. In any study

• more detail elsewhere [42], data can be acquired in the (true) non-contact regime (nc-DAFM), where only van der Waals and electrostatic interaction is present. In this work we will assume that the tip–sample system can be described by a metallic tip interacting electrostatically with a metallic sample

• ) = πε0R/d2. Then, the total frequency-shift induced by the tip–sample interaction is: where the first term containing the Hamaker constant A describes the van der Waals interaction and the second term describes the electrostatic interaction. We note that the chemical composition of the sample will

Layered calcium phenylphosphonate: a hybrid material for a new generation of nanofillers

• Kateřina Kopecká,
• Ludvík Beneš,
• Klára Melánová,
• Vítězslav Zima,
• Petr Knotek and
• Kateřina Zetková

Beilstein J. Nanotechnol. 2018, 9, 2906–2915, doi:10.3762/bjnano.9.269

• differ with the metal and organic group incorporated in their structure, the main characteristic remains the same: a strong in-plane bonding in combination with weak van der Waals interactions between the planes. This arrangement enables their use as a host material in intercalation chemistry and as a

• precursor for the preparation of nanosheets by exfoliation. Exfoliation is a process whereby thin sheets of material are completely separated from the bulk. This happens when cohesive forces between the adjacent planes, which are usually caused by van der Waals interactions, are overcome. Mechanical or

Nanostructure-induced performance degradation of WO₃·nH₂O for energy conversion and storage devices

• Zhenyin Hai,
• Mohammad Karbalaei Akbari,
• Zihan Wei,
• Danfeng Cui,
• Chenyang Xue,
• Hongyan Xu,
• Philippe M. Heynderickx,
• Francis Verpoort and
• Serge Zhuiykov

Beilstein J. Nanotechnol. 2018, 9, 2845–2854, doi:10.3762/bjnano.9.265

• in a faster performance degradation, due to its weak interlayer van der Waals forces, even though it outranks the 3D network structure in terms of improved electronic properties. The structural transformation of 2D layered WO3·nH2O into 3D nanostructures is observed via ex situ Raman measurements

• layered transition metal oxides. Keywords: 2D layered oxides; interlayer water; van der Waals interaction; WO3·nH2O; Introduction Within the less than 20 years since the successful exfoliation of atomically thin graphene, 2D layered nanomaterials have been contributing greatly to the advances of

• , revealing that the weakness of layered 2D WO3·nH2O originates from weak interlayer van der Waals interactions. The faster performance degradation in electrochemical tests of 2D layered WO3·nH2O further indicated the structural instability of 2D nanostructures compared to 3D nanostructures. The structural

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

• sensors based on rGO exhibited a rapid and high response to target gas at room temperature. However, these sensors show a common shortage. Since the binding force between graphene and gas molecules is van der Waals force or even covalent bonds [6], the recovery time is too long, sometimes recovery is not

Accurate control of the covalent functionalization of single-walled carbon nanotubes for the electro-enzymatically controlled oxidation of biomolecules

• Naoual Allali,
• Veronika Urbanova,
• Mathieu Etienne,
• Xavier Devaux,
• Martine Mallet,
• Brigitte Vigolo,
• Jean-Joseph Adjizian,
• Chris P. Ewels,
• Sven Oberg,
• Alexander V. Soldatov,
• Edward McRae,
• Yves Fort,
• Manuel Dossot and
• Victor Mamane

Beilstein J. Nanotechnol. 2018, 9, 2750–2762, doi:10.3762/bjnano.9.257

• of water. Once water was added, van der Waals and dipolar interactions between the water molecules and the ETG chain effectively blocked chain flexion and maintained the ferrocene unit at a distance of over 6.41 Å from the tube surface throughout the simulation (Figure 12B). Even for HIPCO-FcETG2

Two-dimensional semiconductors pave the way towards dopant-based quantum computing

• José Carlos Abadillo-Uriel,
• Belita Koiller and
• María José Calderón

Beilstein J. Nanotechnol. 2018, 9, 2668–2673, doi:10.3762/bjnano.9.249

• band gaps range from millielectronvolts to a few electronvolts. They can also be stacked in van der Waals heterostructures [22][24][25] favoring miniaturization and device integration. Incorporation of dopants affects the properties of isolated or stacked monolayers [26][27], as they do in bulk systems

Characterization of the microscopic tribological properties of sandfish (Scincus scincus) scales by atomic force microscopy

• Weibin Wu,
• Christian Lutz,
• Simon Mersch,
• Richard Thelen,
• Christian Greiner,
• Guillaume Gomard and
• Hendrik Hölscher

Beilstein J. Nanotechnol. 2018, 9, 2618–2627, doi:10.3762/bjnano.9.243

• separating sand particles from the dense scales thereby reducing van der Waals forces [16]. Even a glycosylated technical surface showed a reduced granular friction coefficient [16]. Here, we analyse the tribological properties of single scales of sandfish (S. scincus) by atomic force microscopy and

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

• sampled by the gamma point based on our tests. The k-point and cutoff energy were tested with higher computational settings, as 3 × 3 × 1 and 450 eV, leading to the difference of less than 0.1 eV in terms of the adsorption energies. The van der Waals (vdW) interaction was considered with the use of the

Recent highlights in nanoscale and mesoscale friction

• Andrea Vanossi,
• Dirk Dietzel,
• Andre Schirmeisen,
• Ernst Meyer,
• Rémy Pawlak,
• Thilo Glatzel,
• Marcin Kisiel,
• Shigeki Kawai and
• Nicola Manini

Beilstein J. Nanotechnol. 2018, 9, 1995–2014, doi:10.3762/bjnano.9.190

• . But studies of atomically flat surfaces in vacuum demonstrate that the actual origin of friction is at the atomic scale. The friction force results from the sum of atomic-scale forces, including all kinds of interactions including Coulombic forces, covalent bonding and van der Waals forces. As a

Synthesis of hafnium nanoparticles and hafnium nanoparticle films by gas condensation and energetic deposition

• Irini Michelakaki,
• Nikos Boukos,
• Dimitrios A. Dragatogiannis,
• Spyros Stathopoulos,
• Costas A. Charitidis and
• Dimitris Tsoukalas

Beilstein J. Nanotechnol. 2018, 9, 1868–1880, doi:10.3762/bjnano.9.179

• van der Waals interaction between NPs and substrate [62].When increasing the substrate voltage, the strengthening is attributed to the high temperatures that arise locally when the NPs impact on the substrate [63]. Due to the high temperatures lead to partial coalescence of the NPs and neck formation

Improving the catalytic activity for hydrogen evolution of monolayered SnSe_2(1−x)S_2x by mechanical strain

• Sha Dong and
• Zhiguo Wang

Beilstein J. Nanotechnol. 2018, 9, 1820–1827, doi:10.3762/bjnano.9.173

• synthesized by using traditional mechanical exfoliation techniques [24][25] because of the weak van der Waals (vdW) interactions between layers. These mono- and few-layer SnX2 (X = S, Se) compounds are expected to be widely used in the fields of water splitting [26], high-speed photodetection [27

Uniform cobalt nanoparticles embedded in hexagonal mesoporous nanoplates as a magnetically separable, recyclable adsorbent

• Can Zhao,
• Yuexiao Song,
• Tianyu Xiang,
• Wenxiu Qu,
• Shuo Lou,
• Xiaohong Yin and
• Feng Xin

Beilstein J. Nanotechnol. 2018, 9, 1770–1781, doi:10.3762/bjnano.9.168

• in their framework has become a quite possible strategy for introduction of metal nanoparticles onto the support. The metal cations might migrate across the interlayer space during the thermal reduction process at high temperature due to the weak van der Waals forces between the interlayer of the LDH

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

• conditions, a vacuum layer with a thickness of more than 20 Å was set to minimize artificial interactions between neighboring layers. A dispersion correction of total energy (DFT-D3 method) [37] is used to incorporate the long-range van der Waals interaction. The structures are fully relaxed until energy and