相关论文: Graphene on Ir(111): Physisorption with chemical m…

The adsorption of pentacene on Cu(221), Cu(511) and Cu(911) is investigated using density functional theory (DFT) with the self-consistent inclusion of van der Waals (vdW) interactions. Cu(211) is a vicinal of Cu(111) while Cu(511) and…

The van de Waals interaction between two graphene sheets is studied at finite temperatures. Graphene's thermal length $(\xi_T = \hbar v / k_B T)$ controls the force versus distance $(z)$ as a crossover from the zero temperature results for…

Epitaxial graphene grown on transition metal surfaces typically exhibits a moir\'e pattern due to the lattice mismatch between graphene and the underlying metal surface. We use both scanning tunneling microscopy (STM) and atomic force…

Ultrasonication is widely used to exfoliate two dimensional (2D) van der Waals layered materials such as graphene. Its fundamental mechanism, inertial cavitation, is poorly understood and often ignored in ultrasonication strategies…

In order to resolve an outstanding discrepancy between experiment and theory regarding the ground-state structure of Mg(BH4)2, we examine the importance of long-range dispersive interactions on the compound's thermodynamic stability.…

Vertically stacked van der Waals structures are promising platforms that enable layer engineering, opening new avenues for the quantum control of elementary excitations, including optically generated bound electron-hole pairs. Here we…

Density functional theory within the generalized-gradient approximation is used to study the adsorption of the isocyanides CNH and CNCH3 on the gold (111) surface at several coverages. It is found that these molecules are highly selective…

Dirac plasmons in graphene are very sensitive to the dielectric properties of the environment. We show that this can be used to probe the structure and composition of van der Waals heterostructures (vdWh) put underneath a single graphene…

With a view towards optimizing gas storage and separation in crystalline and disordered nanoporous carbon-based materials, we use ab initio density functional theory calculations to explore the effect of chemical functionalization on gas…

Recently, the nonlocal van der Waals (vdW) density functionals [M. Dion, H. Rydberg, E. Schroeder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004)] have attracted considerable attention due to their good performance…

Although the precise microscopic knowledge of van der Waals interactions is crucial for understanding bonding in weakly bonded layered compounds, very little quantitative information on the strength of interlayer interaction in these…

Two different adsorption configurations of benzene on the Si(001)-(2x1) surface, the tight-bridge and butterfly structures, were studied using density functional theory. Several exchange and correlation functionals were used, including the…

We achieve fine tuning of graphene effective doping by applying ultrahigh pressures (> 10 GPa) using Atomic Force Microscopy (AFM) diamond tips. Specific areas in graphene flakes are irreversibly flattened against a SiO2 substrate. Our work…

Making devices with graphene necessarily involves making contacts with metals. We use density functional theory to study how graphene is doped by adsorption on metal substrates and find that weak bonding on Al, Ag, Cu, Au and Pt, while…

The mechanical behavior of graphitic materials is greatly affected by the weak interlayer bonding with van der Waals forces for a range of thickness from nano to macroscale. Herein, we present a comprehensive study of the effect of layer…

A simplification of the VV10 van der Waals density functional [J. Chem. Phys. 133, 244103 (2010)] is made by an approximation of the integrand of the six-dimentional integral in terms of a few products of three-dimensional density-like…

Noncovalent van der Waals (vdW) interactions are responsible for a wide range of phenomena in matter. Popular density-functional methods that treat vdW interactions use disparate physical models for these intricate forces, and as a result…

Using density-functional theory and a tight-binding approach we investigate the physical origin of distinct favourable geometries of adsorbed hydrogen atoms in various graphyne structures, and the relation with electronic properties. In…

This work reports the peculiar properties of a graphene film prepared by the chemical vapor deposition (CVD) of ethylene in high vacuum on a well oriented and carefully cleaned Pt(111) crystal surface maintained at high temperature. In-situ…

Graphene-based devices have shown great promise for several applications. For graphene devices to be used in real-world systems, it is necessary to demonstrate competitive device performance, repeatability of results, reliability, and a…