Search results for "Van der Waals force"

Systematic T1 improvement for hyperpolarized 129xenon

2015

The spin-lattice relaxation time T1 of hyperpolarized (HP)-(129)Xe was improved at typical storage conditions (i.e. low and homogeneous magnetic fields). Very long wall relaxation times T(1)(wall) of about 18 h were observed in uncoated, spherical GE180 glass cells of ∅=10 cm which were free of rubidium and not permanently sealed but attached to a standard glass stopcock. An "aging" process of the wall relaxation was identified by repeating measurements on the same cell. This effect could be easily removed by repeating the initial cleaning procedure. In this way, a constant wall relaxation was ensured. The Xe nuclear spin-relaxation rate 1/T1(Xe-Xe) due to van der Waals molecules was invest…

2021

FTIR spectroscopy was combined with the matrix isolation technique and quantum chemical calculations with the aim of studying complexes of isocyanic acid with sulfur dioxide. The structures of the HNCO⋯SO2 complexes of 1:1, 1:2 and 2:1 stoichiometry were optimized at the MP2, B3LYPD3, B2PLYPD3 levels of theory with the 6-311++G(3df,3pd) basis set. Five stable 1:1 HNCO⋯SO2 complexes were found. Three of them contain a weak N-H⋯O hydrogen bond, whereas two other structures are stabilized by van der Waals interactions. The analysis of the HNCO/SO2/Ar spectra after deposition indicates that mostly the 1:1 hydrogen-bonded complexes are present in argon matrices, with a small amount of the van de…

Characterization and Decomposition of the Natural van der Waals SnSb2Te4 under Compression

2020

[EN] High pressure X-ray diffraction, Raman scattering, and electrical measurements, together with theoretical calculations, which include the analysis of the topological electron density and electronic localization function, evidence the presence of an isostructural phase transition around 2 GPa, a Fermi resonance around 3.5 GPa, and a pressure-induced decomposition of SnSb2Te4 into the high-pressure phases of its parent binary compounds (alpha-Sb2Te3 and SnTe) above 7 GPa. The internal polyhedral compressibility, the behavior of the Raman-active modes, the electrical behavior, and the nature of its different bonds under compression have been discussed and compared with their parent binary…

Study of charge density waves in suspended 2H-TaS 2 and 2H-TaSe 2 by nanomechanical resonance

2021

The charge density wave (CDW) state in van der Waals systems shows interesting scaling phenomena as the number of layers can significantly affect the CDW transition temperature, $T_{CDW}$. However, it is often difficult to use conventional methods to study the phase transition in these systems due to their small size and sensitivity to degradation. Degradation is an important parameter which has been shown to greatly influence the superconductivity in layered systems. Since the CDW state competes with the onset of superconductivity, it is expected that $T_{CDW}$ will also be affected by the degradation. Here, we probe the CDW phase transition by the mechanical resonances of suspended 2H-TaS…

Magnetic and electronic phase transitions probed by nanomechanical resonators

2020

The reduced dimensionality of two-dimensional (2D) materials results in characteristic types of magnetically and electronically ordered phases. However, only few methods are available to study this order, in particular in ultrathin insulating antiferromagnets that couple weakly to magnetic and electronic probes. Here, we demonstrate that phase transitions in thin membranes of 2D antiferromagnetic FePS3, MnPS3 and NiPS3 can be probed mechanically via the temperature-dependent resonance frequency and quality factor. The observed relation between mechanical motion and antiferromagnetic order is shown to be mediated by the specific heat and reveals a strong dependence of the Néel temperature of…

Double-well thermodynamic potentials and spinodal curves: how real are they?

2007

The concept of double-well thermodynamic potentials, ubiquitous since the van der Waals description of the vapour-to-liquid transition and the Landau theory of phase transitions, is critically re-examined. Particular emphasis is put on the extent to which spinodal curves (separating ‘metastable’ from ‘unstable’ states) are meaningful. It is argued that in full thermodynamic equilibrium spinodals are well-defined when one either considers finite subsystems of an infinitely large system, or systems with all linear dimensions finite. Evidence is given that in a finite (cubic) d-dimensional box the spinodals correspond (in a fluid) to the rounded ‘droplet evaporation’ or ‘bubble condensation’ t…

Computational screening of structure directing agents for the synthesis of zeolites. A simplified model

2018

Abstract Zeolite micropores become more energetically stable by the occlusion of organic structure directing agents (templates). This energetic stabilisation, if approximated by van der Waals zeo-template interactions, can be calculated in a fast way by using modern computing techniques incorporating big data handling algorithms for massive screening. A software suite is presented which calculates an arbitrarily large 2-D matrix (template×zeolite) giving the zeo-template van der Waals interaction energy corresponding to the minimum energy conformation assuming one template molecule in a pure silica zeolite unit cell. With the goal of simplicity, the software only needs two coordinate input …

Monte Carlo studies of finite-size effects at first-order transitions

1990

Abstract First-order phase transitions are ubiquitous in nature but their presence is often uncertain because of the effects which finite size has on all transitions. In this article we consider a general treatment of size effects on lattice systems with discrete degrees of freedom and which undergo a first-order transition in the thermodynamic limit. We review recent work involving studies of the distribution functions of the magnetization and energy at a first-order transition in a finite sample of size N connected to a bath of size N′. Two cases: N′ = ∞ and N′ = finite are considered. In the former (canonical ensemble) case, the distributions are approximated by a superposition of Gaussi…

First-principles investigation of the bulk and low-index surfaces ofMoSe2

2014

In the framework of density functional theory, the geometry, electronic structure, and magnetic properties of the bulk and low index surfaces of $\mathrm{Mo}{\mathrm{Se}}_{2}$ have been studied. We have carried out calculations with various exchange-correlation functionals to select one which is able to describe the van der Waals (vdW) interactions and gives the best geometry compared with experiments. The inclusion of the vdW forces, however, does not guarantee a reliable description for the geometry of this compound: some vdW functionals strongly overestimate the interlayer distance, similar to GGA functionals. Our investigation shows that the recently introduced optB86b-vdW functional yi…

Relaxation and phonons in viscous and glassy orthoterphenyl by neutron scattering

1993

We present an extended set of incoherent neutron scattering measurements on the van der Waals liquido-terphenyl, obtained by time-of-flight and backscattering spectroscopy. In the supercooled liquid regime, data from three instruments are combined and analysed in terms of the selfcorrelationS(Q, t). In the time range 1...100 ps, the crossover from α-to β-relaxation is well described by the masterfunction of mode coupling theory, and fitted parameters are consistent with the previously established critical temperatureT c [Z. Phys. B83, 175 (1991)]. In the glassy regime, vibrations are harmonic and can be described by a density of states. Deviations at lowQ are quantitatively explained by a m…