相关论文: Hydroxygraphene: dynamics of hydrogen bond network…
The advent of graphene created a revolution in materials science. Because of this there is a renewed interest in other carbon-based structures. Graphene is the ultimate (just one atom thick) membrane. It has been proposed that graphene can…
Coulomb repulsion between the unevenly-bounded bonding "-" and nonbonding ":" electron pairs in the "O2- : H+/p-O2-" hydrogen-bond is found to originate the anomalies of low-compressibility, phonon relaxation dynamics, proton symmetrization…
The relative twist angle in heterostructures of two-dimensional (2D) materials with similar lattice constants result in a dramatic alteration of the electronic properties. Here, we investigate the electrical and magnetotransport properties…
We have studied dense hydrogen and deuterium experimentally up to 320 GPa and using ab initio molecular dynamic (MD) simulations up to 370 GPa between 250 and 300 K. Raman and optical absorption spectra show significant anharmonic and…
Many planets in the solar system and across the galaxy have hydrogen-rich atmospheres overlying more heavy element-rich interiors with which they interact for billions of years. Atmosphere-interior interactions are thus crucial to…
The stability of graphene nanoribbons in the presence of typical atmospheric molecules is systematically investigated by means of density functional theory. We calculate the edge formation free energy of five different edge configurations…
The physicochemical behavior of elements and compounds is heavily altered by high pressure. The occurrence of pressure-induced reactions and phase transitions can be revealed by crystal structure prediction approaches. In this work, we…
Thermoelectric effects are highly sensitive to the asymmetry in the density of states around the Fermi energy and can be exploited as probes of the electronic structure. We experimentally study thermopower in high-quality monolayer…
The resistance of hydrogen-bond networks to ambient flow in water produces viscoelectric stresses and contributes to electrostrictive pressure. Within Onsager's nonequilibrium thermodynamic framework, a lattice-gas description of aqueous…
Biological molecules can form hydrogen bonds between nearby residues, leading to helical secondary structures. The associated reduction of configurational entropy leads to a temperature dependence of this effect: the "helix-coil…
The hybrid graphene - hexagonal boron nitride (G-hBN) systems offer new routes in the design of nanoscale electronic devices. Using {\it ab initio} density functional theory calculations we investigate the dynamics of zig-zag nanoribbons a…
A first-principles coupled electron-nuclear dynamics simulation based on real-time, time-dependent density functional theory and Ehrenfest dynamics quantitatively repro-duces bimodal translational energy loss and angular distributions…
Classical molecular-dynamics simulations were carried out to study epitaxial growth of graphene on 6H-SiC(0001) substrate. It was found that there exists a threshold annealing temperature above which we observe formation of graphitic…
Aims. Interstellar dust grains, because of their catalytic properties, are crucial to the formation of H2, the most abundant molecule in the Universe. The formation of molecular hydrogen strongly depends on the ability of H atoms to stick…
As a two-dimensional material, graphene can be naturally obtained via epitaxial growth on a suitable substrate. Growth condition optimization usually requires an atomistic level understanding of the growth mechanism. In this article, we…
Geometry, stability, and thermal transport of graphene nanoquilts folded by hydrogenation are studied using molecular dynamics simulations. The hydrogenated graphene nanoquilts show increased thermodynamic stability and better transport…
We investigate the heat current flowing across the interface between graphene and hexagonal boron nitride (so-called white graphene) using both molecular dynamics simulation and nonequilibrium Green's function approaches. These two distinct…
In this study, we demonstrate the generalizability of graph neural networks in predicting the dynamic heterogeneity of model glass-forming liquids across different temperatures. While previous approaches have often been limited to making…
We present results for a lattice model of bio-polymers where the type of $\beta$-sheet formation can be controlled by different types of hydrogen bonds depending on the relative orientation of close segments of the polymer. Tuning these…
In this paper we study the graphane. The Frenkel-Kontorova model on hexagonal lattice was used. We studied the case of one H atom above the C atom in the plane of graphane (we used the approximation of the hexagonal lattice in the plane).…