相关论文: Hydroxygraphene: dynamics of hydrogen bond network…

We discuss spatio-temporal pattern formation in two separate thermal convective systems. In the first system, hydrothermal waves (HTW) are modeled numerically in an annular channel. A temperature difference is imposed across the channel,…

We introduce helical twisted quadrilayer graphene (HTQG), four graphene sheets rotated by the same small angle, as a versatile and experimentally accessible platform for correlated topological matter. HTQG consists of three moir\'e…

The heating of electrons in graphene by laser irradiation, and its effects on the lattice structure, are studied. Values for the temperature of the electron system in realistic situations are obtained. For sufficiently high electron…

In fibrous paper materials, an exposure to a variation in moisture content causes changes in the geometrical and mechanical properties. Such changes are strongly affected by the inter-fibre bonds, which are responsible for the transfer of…

Current major approaches to access surface hydrophobicity include directly introducing hydrophobic nonpolar groups/molecules into surface or elaborately fabricating surface roughness. Here, for the first time, molecular dynamics simulations…

The chemical modification of graphene with adatoms is of importance for nanoelectronics applications. Based on first-principles density-functional theory calculations with including van der Waals interactions, we present a comparative study…

Deterministic bottom-up approaches for synthesizing atomically well-defined graphene nanoribbons (GNRs) largely rely on the surface-catalyzed activation of selected labile bonds in a molecular precursor followed by step growth…

Using gamma radiation and volumetric analysis of desorbed gas, hydrogen gas bonding sites have been created and detected in select materials. Desorption of hydrogen was followed over a benign temperature-pressure range. The extent of active…

A deep understanding of the intricate interactions between particles within a system is a key approach to revealing the essential characteristics of the system, whether it is an in-depth analysis of molecular properties in the field of…

The experimental study of hydrogen bonds and their symmetrisation under extreme conditions is predominantly driven by diffraction methods, despite challenges of localising or probing the hydrogen subsystems directly. Until recently, H-bond…

A dramatic difference between the vertical thermal conductance response of homogeneous and heterogeneous graphene/h-BN interfaces to external mechanical perturbations, is predicted. Homogeneous graphene and h-BN interfaces exhibit strong…

In this work, we present an off-lattice Monte Carlo model of accretion and migration of hydrogen atoms on a rough surface of carbon dust grain. The migration of physisorbed atoms by means of thermal diffusion and quantum tunnelling through…

A lot of efforts have been devoted to understanding the origin and effects of magnetic moments induced in graphene with carbon atom vacancy, or light adatoms like hydrogen or fluorine. At the meantime, the large negative magnetoresistance…

Strain induced band gap deformations of hydrogenated/fluorinated graphene and hexagonal BN sheet have been investigated using first principles density functional calculations. Within harmonic approximation, the deformation is found to be…

A theoretical model for the effect of water hydrogen bonding on the thermodynamics of hydrophobic hydration is proposed as a combination of the classical density functional theory with the recently developed probabilistic approach to water…

Bottom-up graphene nanoribbon (GNR) heterojunctions are nanoscale strips of graphene whose electronic structure abruptly changes across a covalently bonded interface. Their rational design offers opportunities for profound technological…

Ab-initio density functional perturbation theory (DFPT) has been employed to study thermodynamical properties of pure and doped graphene sheet and the results have been compared with available theoretical and experimental data. The…

A novel electrochemical means to generate atomic hydrogen, simplifying the synthesis and controllability of graphane formation on graphene is presented. High quality, vacuum grown epitaxial graphene (EG) was used as starting material for…

We report transport and magnetization measurements on graphitic materials that have been hydrogenated after being treated with octane. The temperature-dependent electrical resistivity shows anomalies manifested as re-entrant insulator-metal…

First principles calculations based on density functional theory reveal some unusual properties of BN sheet functionalized with hydrogen and fluorine. These properties differ from those of similarly functionalized graphene even though both…