Search results for "van der Waals force"
showing 10 items of 170 documents
Electron transport and the effect of current annealing in a two-point contacted hBN/graphene/hBN heterostructure device
2020
In this work, we fabricated a 2D van der Waals heterostructure device in an inert nitrogen atmosphere by means of a dry transfer technique in order to obtain a clean and largely impurity free stack of hexagonal boron nitride (hBN)-encapsulated few-layer graphene. The heterostructure was contacted from the top with gold leads on two sides, and the device’s properties including intrinsic charge carrier density, mobility, and contact resistance were studied as a function of temperature from 4 K to 270 K. We show that the contact resistance of the device mainly originates from the metal/graphene interface, which contributes a significant part to the total resistance. We demonstrate that current…
Theoretical investigation of the potential energy surface of the van der Waals complex CH4-N-2
2009
International audience; The interaction potential energy surface of the van der Waals CH4-N-2 complex has been calculated for a broad range of intermolecular separations and configurations in the approximation of rigid interacting molecules at the CCSD(T) and MP2 levels of theory using the correlation consistent aug-cc-pVTZ basis set. The BSSE correction was taken into account for all the calculations. The most stable configurations of the complex were found. Binding energies were calculated in the CBS limit with accounting for the molecular deformations. The harmonic and anharmonic fundamental vibrational frequencies and rotational constants for the ground and first excited vibrational sta…
Substitution of the laser borane anti-B18H22 with pyridine: a structural and photophysical study of some unusually structured macropolyhedral boron h…
2018
Reaction of anti-B18H221 with pyridine in neutral solvents gives sparingly soluble B16H18-3',8'-Py23a as the major product (ca. 53%) and B18H20-6',9'-Py22 (ca. 15%) as the minor product, with small quantities of B18H20-8'-Py 4 (ca. 1%) also being formed. The three new compounds 2, 3a and 4 are characterized by single-crystal X-ray diffraction analyses and by multinuclear multiple-resonance NMR spectroscopy. Compound 2 is of ten-vertex nido:ten-vertex arachno two-atoms-in-common architecture, long postulated for a species with borons-only cluster constitution, but previously elusive. Compound 3a is of unprecedented ten-vertex nido:eight-vertex arachno two-atoms-in-common architecture. The si…
Out-of-plane orientation of luminescent excitons in two-dimensional indium selenide.
2019
Van der Waals materials offer a wide range of atomic layers with unique properties that can be easily combined to engineer novel electronic and photonic devices. A missing ingredient of the van der Waals platform is a two-dimensional crystal with naturally occurring out-of-plane luminescent dipole orientation. Here we measure the far-field photoluminescence intensity distribution of bulk InSe and two-dimensional InSe, WSe2 and MoSe2. We demonstrate, with the support of ab-initio calculations, that layered InSe flakes sustain luminescent excitons with an intrinsic out-of-plane orientation, in contrast with the in-plane orientation of dipoles we find in two-dimensional WSe2 and MoSe2 at room-…
Numerical simulations demonstrate that the double tapering of the spatualae of lizards and insects maximize both detachment resistance and stability
2011
Many biological attachment devices of insects, spiders and geckos consist of arrays of hairs (setae), which are terminated by contact elements of different shapes. However, the most frequently observed shape is a thin plate-like spatula. In spite of a rather wide range of sizes, most spatulae of different animals are not uniform, but rather possess a gradient in thickness and width. Here we show that the spatulae of insects and geckos become gradually thinner and wider approaching the end. This geometrical effect is explained in the present paper, by using a numerical approach for the modelling of the van der Waals adhesion and friction between the contact elements and the substrate. The ap…
Isomerization of C5–C7 n-alkanes on unidirectional large pore zeolites: activity, selectivity and adsorption features
2001
Abstract The hydroisomerization–hydrocracking of nC5–nC7 is studied with a 12MR unidirectional zeolite (ITQ-4). Selectivity and kinetic parameters indicate that differences in pore topology are more important than acidity for determining isomerization selectivity. The adsorption of the paraffins is determined by van der Waals interactions.
Observation of interaction forces by investigation of the influence of eluent additives on the retention behavior of aqueous nanoparticle dispersions…
2020
The investigation and subsequent understanding of the interactions of nanomaterials with components of their surrounding media is important to be able to evaluate both potential use cases as well as potential risks for human health and for the environment. To investigate such interactions, asymmetrical flow field-flow fractionation (AF4) is an interesting analytical tool. This statement grounds on the fact that interactions of the analyte with the membrane and with components of the eluent are crucial for the retention behavior of the analyte within the field-flow fractionation (FFF) channel. Therefore, the investigation of the retention behavior provides an insight in the nature of the int…
Compact two-electron wave function for bond dissociation and Van der Waals interactions: A natural amplitude assessment
2014
Electron correlations in molecules can be divided in short range dynamical correlations, long range Van der Waals type interactions and near degeneracy static correlations. In this work we analyze for a one-dimensional model of a two-electron system how these three types of correlations can be incorporated in a simple wave function of restricted functional form consisting of an orbital product multiplied by a single correlation function $f(r_{12})$ depending on the interelectronic distance $r_{12}$. Since the three types of correlations mentioned lead to different signatures in terms of the natural orbital (NO) amplitudes in two-electron systems we make an analysis of the wave function in t…
Pyrene derived functionalized low molecular weight organic gelators and gels
2008
Pyrene derived binary functionalized low molecular weight organic gelators (FLMOGs) and gels thereof in selected organic solvents were synthesized and characterized. The functionality refers to a functional group that does not take part in formation of the supramolecular gel network, but remains free and available for other purposes, such as to bind nanoparticles or other molecules into the gel structure. Functional groups were observed to disturb gel formation strongly, if they interact with each other within the same supramolecule due to the formation of competitive structures. Preventing such interactions restored the original gel properties. A gel with weaker supramolecular bonding than…
An ab initio potential energy surface for the C2H2-N2 system
2012
International audience; An ab initio potential energy surface determined at the CCSD(T) level of theory is presented for the van der Waals complex C2H2-N2. Additional calculations performed with the HF- and DFT-SAPT methods compare well with the CCSD(T) results and allow a better understanding of the main features of this interaction potential surface. An expansion of this surface over spherical harmonics has also been performed. The global energy minimum of the complex is obtained for the linear conformation. The T conformations are the least attractive. Such characteristics mainly arise because of the variation, in sign and in absolute value of the electrostatic energy between all these c…