相关论文: Hydrogenation Facilitates Proton Transfer Through …
Hexagonal boron nitride (hBN) presents valuable intrinsic properties and attracts considerable attention for the development of novel two-dimensional (2D) materials-based technologies. Even though huge efforts have been made to improve the…
The route to super acidic ionic liquids by proton transfer from molecular super acids to weak molecular bases like pentafluoropyridine, has been described in recent work. Here we consider the process of making super basic ionic liquids by a…
Hexagonal boron nitride (h-BN) is a two dimensional (2D) layered insulator with superior dielectric performance that offers excellent interaction with other 2D materials (e.g. graphene, MoS2). Large-area h-BN can be readily grown on…
The interfacial electronic properties of complex oxides are governed by a delicate balance between charge transfer, lattice distortions, and electronic correlations, posing a key challenge for controlled tunability in materials research.…
Hexagonal optical lattices, emulating graphene and hexagonal boron nitride (h-BN) structures, provide a versatile platform for exploring strongly correlated quantum matter. Using continuous-space exact diagonalization and quantum Monte…
We introduce a concept of proton cloud and calculate the radius of the proton cloud of the Hydrogen atom. Then, we estimate the radius of the proton cloud of a Hydrogen atom on highly excited Rydberg states. Based on the size of proton…
Recently, magnetic order in highly oriented pyrolytic graphite (HOPG) induced by proton broad- and microbeam irradiation was discovered. Theoretical models propose that hydrogen could play a major role in the magnetism mechanism. We…
The electron transfer in different solvents is investigated for systems consisting of donor, bridge and acceptor. It is assumed that vibrational relaxation is much faster than the electron transfer. Electron transfer rates and final…
Surface sensitive synchrotron-X-ray scattering studies reveal the distributions of monovalent ions next to highly charged interfaces. A lipid phosphate (dihexadecyl hydrogen-phosphate) was spread as a monolayer at the air-water interface,…
Clusters consisting of small molecules containing hydrogen do eject fast protons when illuminated by short X-ray pulses. A suitable overall charging of the cluster controlled by the X-ray intensity induces electron migration from the…
This study investigates hydrogen permeation in titanium aluminium nitride (TiAlN) using ab initio density functional theory (DFT) for cubic and hexagonal crystal structures. Despite the significance of hydrogen barriers, the potential of…
The electride Sr$_3$CrN$_3$ has a one-dimensional channel of electron density, which is a rare feature that offers great potential for fast ion conduction. Using density functional theory, we find that Sr$_3$CrN$_3$ is an excellent hydride…
This study utilizes first-principles computational methods to comprehensively analyze the impact of A-site doping on the proton conduction properties of BaHfO$_3$. The goal is to offer theoretical support for the advancement of electrolyte…
The measurement of hydrogen induced changes on the electronic structure of transition metal oxides by X-ray photoelectron spectroscopy is a challenging endeavor, since the origin of the photoelectron cannot be unambiguously assigned to…
The extraordinary properties of two dimensional (2D) materials, such as the extremely high carrier mobility in graphene and the large direct band gaps in transition metal dichalcogenides MX2 (M = Mo or W, X = S, Se) monolayers, highlight…
Hexagonal boron nitride (h-BN), one of the hallmark van der Waals (vdW) layered crystals with an ensemble of attractive physical properties, is playing increasingly important roles in exploring two-dimensional (2D) electronics, photonics,…
In this paper we present kinetic properties such as migration and decomposition barriers of hydrogen defects in silicon calculated by Density Functional Theory (DFT) based methods. We study the following defects: H atoms (H) and ions (H+,…
Defects in hexagonal boron nitride (h-BN) layer can facilitate tunneling current through thick h-BN tunneling barriers. We have investigated such current-mediating defects as local probes for materials in two dimensional heterostructure…
In great contrast to the numerous discoveries of superconductivity in layer-stacked graphene systems, the absence of superconductivity in the simplest and cleanest monolayer graphene remains a big puzzle. Here, through realistic computation…
The hadronic quark structure is investigated in the frame of high energy electron proton scattering. A phenomenological model based on the Born approximation is used to calculate the transition matrix element for the quark system forming…