相关论文: Desorption of n-alkanes from graphene: a van der W…

The adsorption of an adenine molecule on graphene is studied using a first-principles van der Waals functional (vdW-DF) [Dion et al., Phys. Rev. Lett. 92, 246401 (2004)]. The cohesive energy of an ordered adenine overlayer is also…

We report ab initiocomputations with the Vienna ab Initio Simulation Package (VASP) aimed at elucidating the adsorption mechanism of graphene-like structures on (111) Pd, Pt, and Ni surfaces. To study the adsorption properties, we simulate…

We aim to understand how the van der Waals force between neutral adatoms and a graphene layer is modified by uniaxial strain and electron correlation effects. A detailed analysis is presented for three atoms (He, H, and Na) and graphene…

It is shown that it is now possible to include van der Waals interactions via a nonempirical implementation of density functional theory to describe the correlation energy in electronic structure calculations on infinite systems of no…

We use density functional theory (DFT) with a recently developed van der Waals density functional (vdW-DF) to study the adsorption of graphene on Al, Cu, Ag, Au, Pt, Pd, Co and Ni(111) surfaces. In constrast to the local density…

Understanding how water interacts with graphene at the molecular level is essential for advancing nanomaterial applications in filtration, catalysis, and environmental technologies. This study establishes a quantitative baseline for…

The adsorption of fluorine, chlorine, bromine, and iodine diatomic molecules on graphene has been investigated using density functional theory with taking into account nonlocal correlation effects by means of vdW-DF approach. It is shown…

We have studied two interchange layer systems, (i) free standing partly hydrogenated graphene (graphone), and (ii) graphone on the Nickel (111) surface, to assess various density functional theory based computational schemes incorporating…

A calculational study of the trihalomethanes chloroform (CHCl_3) and bromoform (CHBr_3) adsorbed on graphene is presented. The study uses the van der Waals density functional method vdW-DF to obtain adsorption energies and adsorption…

The adsorption of benzene and C60 on graphene and boron nitride (BN) is studied using density functional theory with the non-local correlation functional vdW-DF. By comparing these systems we can systematically investigate their adsorption…

The electronic structure of the zero-gap two-dimensional graphene has a charge neutrality point exactly at the Fermi level that limits the practical application of this material. There are several ways to modify the Fermi-level-region of…

The DFT/vdW-WF2s1 method, recently developed to include the van der Waals interactions in the Density Functional Theory and describe adsorption processes on metal surfaces by taking metal-screening effects into account, is applied to the…

We present a theory study of the physisorption of the series of methylbenzenes (toluene, xylene and mesitylene), as well as benzene, on graphene. This is relevant for the basic understanding of graphene used as a material for sensors and as…

We investigate the thermal conductivity of suspended graphene as a function of the density of defects, ND, introduced in a controllable way. Graphene layers are synthesized using chemical vapor deposition, transferred onto a transmission…

The adsorption energies and orientation of methanol on graphene are determined from first-principles density functional calculations. We employ the well-tested vdW-DF method that seamlessly includes dispersion interactions with all of the…

As mechanical structures enter the nanoscale regime, the influence of van der Waals forces increases. Graphene is attractive for nanomechanical systems because its Young's modulus and strength are both intrinsically high, but the mechanical…

Understanding the energy transport by charge carriers and phonons in two-dimensional (2D) van der Waals heterostructures is essential for the development of future energy-efficient 2D nanoelectronics. Here, we performed in situ spatially…

Chlorinated hydrocarbon compounds are of environmental concerns, since they are toxic to humans and other mammals, are widespread, and exposure is hard to avoid. Understanding and improving methods to reduce the amount of the substances is…

This paper presents an experimental and modeling study of the oxidation of large linear akanes (from C10) representative from diesel fuel from low to intermediate temperature (550-1100 K) including the negative temperature coefficient (NTC)…

We investigated the electronic and optoelectronic properties of vertical van der Waals heterostructure photodetectors using layered p type GaSe and n type InSe, with graphene as the transparent electrodes. Not only the photocurrent peaks…