相关论文: Bonding in Molecular Crystals from the Local Elect…
Electron sheaths form near the surface of objects biased more positive than the plasma potential, such as in the electron saturation region of a Langmuir probe trace. Generally, the formation of electron sheaths requires that the…
A double-index atomic partitioning of the molecular first-order density matrix is proposed. Contributions diagonal in the atomic indices correspond to atomic density matrices, whereas off-diagonal contributions carry information about the…
We study water between parallel metal walls under applied electric field accounting for the image effect at $T=298$ K. The electric field due to the surface charges serves to attract and orient nearby water molecules, while it tends to a…
Understanding the electrodes' surface morphology influence on the ions' distribution is essential for designing the supercapacitors with enhanced energy density characteristics. We develop a model for the structure of electrolytes near the…
There is a long-standing question about the molecular configuration of interfacial water molecules in the proximity of solid surfaces, particularly carbon atoms which play a crucial role in electrochemistry and biology. In this study, the…
Properties of the "electron gas" - in which conduction electrons interact by means of Coulomb forces but ionic potentials are neglected - change dramatically depending on the balance between kinetic energy and Coulomb repulsion. The limits…
The melting temperature ($T_m$) of a solid is generally determined by the pressure applied to it, or indirectly by its density ($n$) through the equation of state. This remains true even for helium solids\cite{wilk:67}, where quantum…
Hydrogen bond (H-bond) covalency has recently been observed in ice and liquid water, while the penetrating molecular orbitals (MOs) in the H-bond region of most typical water dimer system, (H2O)2, have also been discovered. However,…
Electrides are materials in which some of the electrons are localized at the interstitial sites rather than around the atoms or along atomic bonds. Most elemental electrides are either alkali metals or alkaline-earth metals because of their…
In this paper, we use density functional theory to calculate the electronic structure and properties of 46 metallic and semi-metallic elements. The binding energy and bond charge model (BBC) model is combined with the tight binding and…
The affinity and specificity of protein-molecule binding directly impact functional outcomes, uncovering the mechanisms underlying biological regulation and signal transduction. Most deep-learning-based prediction approaches focus on…
The complex crystal chemistry of elemental boron has led to numerous proposed structures with distinctive motifs as well as contradictory findings. Herein, evolutionary structure searches performed at 100 GPa have uncovered a series of…
Change in the interatomic spacing of a two-atom system under tension and compression has been modelled by the elastic deformation of atoms. The critical elastic strain of atoms before separation or cracking from tension was estimated by the…
High energy density is always a key goal for developments of energy storage or energetic materials (EMs). Except exploring novel EMs with high chemical energy, it is also desirable if the traditional EMs could be assembled at a higher…
Stripe-like and bubble-like patterns spontaneously form in numerous physical, chemical, and biological systems when competing long-range and short-range interactions banish uniformity. Stripe-like and the related nematic morphology are also…
At very low density, the electrons in a uniform electron gas spontaneously break symmetry and form a crystalline lattice called a Wigner crystal. But which type of crystal will the electrons form? We report a numerical study of the density…
The simplicity of single-molecule junctions based on direct bonding of a small molecule between two metallic electrodes make them an ideal system for the study of fundamental questions related to molecular electronics. Here we study the…
Local stresses and pressures always exist in glasses. In this letter we consider their effects on the structure and structural correlations in simple glasses. We find that extreme values of local pressures are related to well defined local…
The local structure study reveals important aspects of the physical properties, because it is closely related to the electronic structure. Standard crystallographic analysis based on a space group fails to observe disorder in the crystal…
The major chemical feature of an element is the number of electrons available for forming chemical bonds. A doctrine rooted in the atomic shell model states that the atoms will maintain a complete inner shell while interacting with other…