Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

The van der Waals Interactions of n-Alkanethiol-Covered Surfaces: From Planar to Curved Surfaces.

ABSTRACT: The van der Waals (vdW) interactions of n-alkanethiols (ATs) adsorbed on planar Au(111) and Au(100) surfaces and curved Au nanoparticles of different diameters are reported. By means of electrochemical measurements and molecular dynamic calculations, the increase in the average geometrical curvature of the surface influences the global interactions, that is, decreasing vdW interactions between neighboring molecules. Small NPs do not present the same electrochemical behavior as planar surfaces. The transition between nanoparticle to flat surface electrochemical response is estimated to occur at a circa 13-20?nm diameter range.

SUBMITTER: Cometto FP

PROVIDER: S-EPMC5767748 | biostudies-literature | 2017 Dec

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

The van der Waals Interactions of n-Alkanethiol-Covered Surfaces: From Planar to Curved Surfaces.

Cometto Fernando P FP Luo Zhi Z Zhao Shun S Olmos-Asar Jimena A JA Mariscal Marcelo M MM Ong Quy Q Kern Klaus K Stellacci Francesco F Lingenfelder Magalí M

Angewandte Chemie (International ed. in English) 20171130 52

The van der Waals (vdW) interactions of n-alkanethiols (ATs) adsorbed on planar Au(111) and Au(100) surfaces and curved Au nanoparticles of different diameters are reported. By means of electrochemical measurements and molecular dynamic calculations, the increase in the average geometrical curvature of the surface influences the global interactions, that is, decreasing vdW interactions between neighboring molecules. Small NPs do not present the same electrochemical behavior as planar surfaces. T ...[more]

PMID: 29065250

Similar Datasets

Van der Waals nanomesh electronics on arbitrary surfaces.

Project description:Chemical bonds, including covalent and ionic bonds, endow semiconductors with stable electronic configurations but also impose constraints on their synthesis and lattice-mismatched heteroepitaxy. Here, the unique multi-scale van der Waals (vdWs) interactions are explored in one-dimensional tellurium (Te) systems to overcome these restrictions, enabled by the vdWs bonds between Te atomic chains and the spontaneous misfit relaxation at quasi-vdWs interfaces. Wafer-scale Te vdWs nanomeshes composed of self-welding Te nanowires are laterally vapor grown on arbitrary surfaces at a low temperature of 100 °C, bringing greater integration freedoms for enhanced device functionality and broad applicability. The prepared Te vdWs nanomeshes can be patterned at the microscale and exhibit high field-effect hole mobility of 145 cm2/Vs, ultrafast photoresponse below 3 μs in paper-based infrared photodetectors, as well as controllable electronic structure in mixed-dimensional heterojunctions. All these device metrics of Te vdWs nanomesh electronics are promising to meet emerging technological demands.

| S-EPMC10140039 | biostudies-literature

Graphene fatigue through van der Waals interactions.

Project description:Graphene is often in contact with other materials through weak van der Waals (vdW) interactions. Of particular interest is the graphene-polymer interface, which is constantly subjected to dynamic loading in applications, including flexible electronics and multifunctional coatings. Through in situ cyclic loading, we directly observed interfacial fatigue propagation at the graphene-polymer interface, which was revealed to satisfy a modified Paris' law. Furthermore, cyclic loading through vdW contact was able to cause fatigue fracture of even pristine graphene through a combined in-plane shear and out-of-plane tear mechanism. Shear fracture was found to mainly initiate at the fold junctions induced by cyclic loading and propagate parallel to the loading direction. Fracture mechanics analysis was conducted to explain the kinetics of an exotic self-tearing behavior of graphene during cyclic loading. This work offers mechanistic insights into the dynamic reliability of graphene and graphene-polymer interface, which could facilitate the durable design of graphene-based structures.

| S-EPMC7556834 | biostudies-literature

Average and extreme multi-atom Van der Waals interactions: strong coupling of multi-atom Van der Waals interactions with covalent bonding.

Project description:BackgroundThe prediction of ligand binding or protein structure requires very accurate force field potentials - even small errors in force field potentials can make a 'wrong' structure (from the billions possible) more stable than the single, 'correct' one. However, despite huge efforts to optimize them, currently-used all-atom force fields are still not able, in a vast majority of cases, even to keep a protein molecule in its native conformation in the course of molecular dynamics simulations or to bring an approximate, homology-based model of protein structure closer to its native conformation.ResultsA strict analysis shows that a specific coupling of multi-atom Van der Waals interactions with covalent bonding can, in extreme cases, increase (or decrease) the interaction energy by about 20-40% at certain angles between the direction of interaction and the covalent bond. It is also shown that on average multi-body effects decrease the total Van der Waals energy in proportion to the square root of the electronic component of dielectric permittivity corresponding to dipole-dipole interactions at small distances, where Van der Waals interactions take place.ConclusionThe study shows that currently-ignored multi-atom Van der Waals interactions can, in certain instances, lead to significant energy effects, comparable to those caused by the replacement of atoms (for instance, C by N) in conventional pairwise Van der Waals interactions.

| S-EPMC1988792 | biostudies-literature

Scaling laws for van der Waals interactions in nanostructured materials.

Project description:Van der Waals interactions have a fundamental role in biology, physics and chemistry, in particular in the self-assembly and the ensuing function of nanostructured materials. Here we utilize an efficient microscopic method to demonstrate that van der Waals interactions in nanomaterials act at distances greater than typically assumed, and can be characterized by different scaling laws depending on the dimensionality and size of the system. Specifically, we study the behaviour of van der Waals interactions in single-layer and multilayer graphene, fullerenes of varying size, single-wall carbon nanotubes and graphene nanoribbons. As a function of nanostructure size, the van der Waals coefficients follow unusual trends for all of the considered systems, and deviate significantly from the conventionally employed pairwise-additive picture. We propose that the peculiar van der Waals interactions in nanostructured materials could be exploited to control their self-assembly.

| S-EPMC3753541 | biostudies-other

Effects of van der Waals Interactions in the Adsorption of Isooctane and Ethanol on Fe(100) Surfaces.

Project description:van der Waals (vdW) forces play a fundamental role in the structure and behavior of diverse systems. Because of development of functionals that include nonlocal correlation, it is possible to study the effects of vdW interactions in systems of industrial and tribological interest. Here we simulated within the framework of density functional theory (DFT) the adsorption of isooctane (2,2,4-trimethylpentane) and ethanol on an Fe(100) surface, employing various exchange-correlation functionals to take vdW forces into account. In particular, this paper discusses the effect of vdW forces on the magnitude of adsorption energies, equilibrium geometries, and their role in the binding mechanism. According to our calculations, vdW interactions increase the adsorption energies and reduce the equilibrium distances. Nevertheless, they do not influence the spatial configuration of the adsorbed molecules. Their effect on the electronic density is a nonisotropic, delocalized accumulation of charge between the molecule and the slab. In conclusion, vdW forces are essential for the adsorption of isooctane and ethanol on a bcc Fe(100) surface.

| S-EPMC4126734 | biostudies-other

Planar and van der Waals heterostructures for vertical tunnelling single electron transistors.

Project description:Despite a rich choice of two-dimensional materials, which exists these days, heterostructures, both vertical (van der Waals) and in-plane, offer an unprecedented control over the properties and functionalities of the resulted structures. Thus, planar heterostructures allow p-n junctions between different two-dimensional semiconductors and graphene nanoribbons with well-defined edges; and vertical heterostructures resulted in the observation of superconductivity in purely carbon-based systems and realisation of vertical tunnelling transistors. Here we demonstrate simultaneous use of in-plane and van der Waals heterostructures to build vertical single electron tunnelling transistors. We grow graphene quantum dots inside the matrix of hexagonal boron nitride, which allows a dramatic reduction of the number of localised states along the perimeter of the quantum dots. The use of hexagonal boron nitride tunnel barriers as contacts to the graphene quantum dots make our transistors reproducible and not dependent on the localised states, opening even larger flexibility when designing future devices.

| S-EPMC6335417 | biostudies-literature

Indium-contacted van der Waals gap tunneling spectroscopy for van der Waals layered materials.

Project description:The electrical phase transition in van der Waals (vdW) layered materials such as transition-metal dichalcogenides and Bi2Sr2CaCu2O8+x (Bi-2212) high-temperature superconductor has been explored using various techniques, including scanning tunneling and photoemission spectroscopies, and measurements of electrical resistance as a function of temperature. In this study, we develop one useful method to elucidate the electrical phases in vdW layered materials: indium (In)-contacted vdW tunneling spectroscopy for 1T-TaS2, Bi-2212 and 2H-MoS2. We utilized the vdW gap formed at an In/vdW material interface as a tunnel barrier for tunneling spectroscopy. For strongly correlated electron systems such as 1T-TaS2 and Bi-2212, pronounced gap features corresponding to the Mott and superconducting gaps were respectively observed at T = 4 K. We observed a gate dependence of the amplitude of the superconducting gap, which has potential applications in a gate-tunable superconducting device with a SiO2/Si substrate. For In/10 nm-thick 2H-MoS2 devices, differential conductance shoulders at bias voltages of approximately ± 0.45 V were observed, which were attributed to the semiconducting gap. These results show that In-contacted vdW gap tunneling spectroscopy in a fashion of field-effect transistor provides feasible and reliable ways to investigate electronic structures of vdW materials.

| S-EPMC8423830 | biostudies-literature

Van der Waals thin films of WTe2 for natural hyperbolic plasmonic surfaces.

Project description:A hyperbolic plasmonic surface supports highly directional propagating polaritons with extremely large density of states. Such plasmon polaritons have been realized in artificially structured metasurfaces. However, the upper bound of the achievable plasmon wave vector is limited by the structure size, which calls for a natural hyperbolic surface without any structuring. Here, we experimentally demonstrate a natural hyperbolic plasmonic surface based on thin films of WTe2 in the light wavelength range of 16 to 23 microns by far infrared absorption spectroscopy. The topological transition from the elliptic to the hyperbolic regime is further manifested by mapping the isofrequency contours of the plasmon. Moreover, the anisotropy character and plasmon frequency exhibit prominent temperature dependence. Our study demonstrates the first natural platform to host 2D hyperbolic plasmons, which opens exotic avenues for the manipulation of plasmon propagation, light-matter interaction and light emission in planar photonics.

| S-EPMC7054419 | biostudies-literature

The Volumetric Source Function: Looking Inside van der Waals Interactions.

Project description:The study of van der Waals interactions plays a central role in the understanding of bonding across a range of biological, chemical and physical phenomena. The presence of van der Waals interactions can be identified through analysis of the reduced density gradient, a fundamental parameter at the core of Density Functional Theory. An extension of Bader's Quantum Theory of Atoms in Molecules is developed here through combination with the analysis of the reduced density gradient. Through this development, a new quantum chemical topological tool is presented: the volumetric source function. This technique allows insight into the atomic composition of van der Waals interactions, offering the first route towards applying the highly successful source function to these disperse interactions. A new algorithm has been implemented in the open-source code, CRITIC2, and tested on acetone, adipic and maleic acids molecular crystals, each stabilized by van der Waals interactions. This novel technique for studying van der Waals interactions at an atomic level offers unprecedented opportunities in the fundamental study of intermolecular interactions and molecular design for crystal engineering, drug design and bio-macromolecular processes.

| S-EPMC7210285 | biostudies-literature

Tailoring van der Waals dispersion interactions with external electric charges.

Project description:van der Waals (vdW) dispersion interactions strongly impact the properties of molecules and materials. Often, the description of vdW interactions should account for the coupling with pervasive electric fields, stemming from membranes, ionic channels, liquids, or nearby charged functional groups. However, this quantum-mechanical effect has been omitted in atomistic simulations, even in widely employed electronic-structure methods. Here, we develop a model and study the effects of an external charge on long-range vdW correlations. We show that a positive external charge stabilizes dispersion interactions, whereas a negative charge has an opposite effect. Our analytical results are benchmarked on a series of (bio)molecular dimers and supported by calculations with high-level correlated quantum-chemical methods, which estimate the induced dispersion to reach up to 35% of intermolecular binding energy (4?kT for amino-acid dimers at room temperature). Our analysis bridges electrostatic and electrodynamic descriptions of intermolecular interactions and may have implications for non-covalent reactions, exfoliation, dissolution, and permeation through biological membranes.

| S-EPMC6070553 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data