相关论文: Visualizing the mixed bonding properties of liquid…
Metallic liquid silicon at 1787K is investigated using x-ray Compton scattering. An excellent agreement is found between the measurements and the corresponding Car-Parrinello molecular dynamics simulations. Our results show persistence of…
Neutron Compton Scattering measurements presented here of the momentum distribution of hydrogen in $KH_2PO_4$ (KDP) just above and well below the ferroelectric transition temperature show clearly that the proton is coherent over both sites…
The accurate charge density of MgB2 was observed at room temperature(R.T.) and 15K by the MEM(Maximum Entropy Method)/Rietveld analysis using synchrotron radiation powder data. The obtained charge density clearly revealed the covalent…
Synchrotron X-ray diffraction measurements have been conducted on aqueous mixtures of propan-2-ol (a.k.a. isopropanol, or 2-propanol), for alcohol contents between 10 and 90 molar %, from room temperature down to 230 K. Molecular dynamics…
A direct measure of hydrogen bonding in water under conditions ranging from the normal state to the supercritical regime is derived from the Compton scattering of inelastically-scattered X-rays. First, we show that a measure of the number…
Recent x-ray Compton scattering experiments in ice have provided useful information about the quantum nature of the interaction between H$_2$O monomers. The hydrogen bond is characterized by a certain amount of charge transfer which could…
Compton scattering is one of the few spectroscopies which directly probes the ground state momentum density in materials. Recent progress in synchrotron light sources has brought a renewed interest in the technique as a tool for…
The covalent-like characteristics of hydrogen bonds offer a new perspective on intermolecular interactions. Here, using density functional theory and post-Hartree-Fock methods, we reveal that there are two bonding molecular orbitals (MOs)…
Micron-thick boron films have been deposited by Pulsed Laser Deposition in vacuum on several substrates at room temperature. The use of high energy pulses (>700 mJ) results in the deposition of smooth coatings with low oxygen uptake even at…
Photons preferentially Compton scatter perpendicular to the plane of polarisation. This property can be exploited to design instruments to measure the linear polarisation of hard X-rays ($\sim$10 - 100 keV). Photons may undergo two…
In order to probe electron wave functions involved in the bonding of NH$_4$F, we have performed Compton scattering experiments in an oriented single crystal and in a powder. Ab initio calculations of the Compton profiles for NH$_4$F and…
This article describes the design features and the first test measurements obtained during the installation of a novel high resolution 2D neutron detection technique. The technique proposed in this work consists of a boron layer (enriched…
Methanol-water liquid mixtures have been investigated by high-energy synchrotron X-ray and neutron diffraction at low temperatures. We are thus able to report the first complete sets of both X-ray and neutron weighted total scattering…
Boron nitride single layer belongs to the family of 2D materials whose optical properties are currently receiving considerable attention. Strong excitonic effects have already been observed in the bulk and still stronger effects are…
Lattice polarons, quasiparticles arising from the interaction between an impurity and its surrounding bosonic environment confined to a lattice system, have emerged as a platform for generating complex few-body states, probing many-body…
The phonon-mode decomposition of the electron-phonon coupling in the MgB2-like system Li_{1-x}BC is explored using first principles calculations. It is found that the high temperature superconductivity of such systems results from extremely…
Many atomic liquids can form transient covalent bonds reminiscent of those in the corresponding solid states. These directional interactions dictate many important properties of the liquid state, necessitating a quantitative, atomic-scale…
We investigate the zero-temperature properties of a mobile impurity immersed in a bath of bosonic particles confined to a square lattice. We analyze the regimes of attractive and repulsive coupling between the impurity and the bath…
A major challenge for molecular modeling consists in optimizing the unlike interaction potentials. In many cases, combination rules are generally suboptimal when accurate predictions of properties like the mixture vapor pressure are needed.…
Developing a theory of high-temperature superconductivity in copper oxides is one of the outstanding problems in physics. It is a challenge that has defeated theoretical physicists for more than twenty years. Attempts to understand this…