相关论文: Metal adsorbate interactions and the convergence o…
Noble metal nanostructures are ubiquitous elements in nano-optics, supporting plasmon modes that can focus light down to length scales commensurate with nonlocal effects associated with quantum confinement and spatial dispersion in the…
Surface adsorption is one of the fundamental processes in numerous fields, including catalysis, environment, energy and medicine. The development of an adsorption model which provides an effective prediction of binding energy in minutes has…
Hydrogen adsorption by graphite is examined by classical molecular dynamics simulation using a modified Brenner REBO potential. Such interactions are typical in chemical sputtering experiments, and knowledge of the fundamental behavior of…
An appropriate model Hamiltonian based formalism is proposed for a random adsorbate layer with arbitrary coverage and the ensuing two-dimensional band formation by metallic adsorbates in the monolayer regime. The coherent potential…
The interactions between carbon nanotubes (CNTs) and metal adatoms as well as metal contacts are studied by means of ab initio electronic structure calculations. We show that the electronic properties of a semiconducting (8,4) CNT can be…
Liquid adsorption in nanoporous materials induces their deformation due to strong capillary forces. The linear relationship between the liquid pressure and the solid strain (pore-load modulus) provides an experimental technique to determine…
Intensive concerns about the biosafety of nanomaterials demand the systematic study of the mechanisms about their biological effects. Many biological effects can be attributed to the interaction of nanomaterials with protein and their…
In this paper we analyze the effects of nonlocality on the optical properties of a system consisting of a thin metallic film separated from a graphene sheet by a hexagonal boron nitride (hBN) layer. We show that nonlocal effects in the…
Using first-principles total-energy pseudopotential calculations, we have studied the properties of chains of potassium and aluminum in nanotubes. For BN tubes, there is little interaction between the metal chains and the tubes, and the…
We investigate the absorption properties of graphene-based anisotropic metamaterial structures where the metamaterial layer possesses an electromagnetic response corresponding to a near-zero permittivity. We find that through analytical and…
In order to realize applications of hydrogen-adsorbed graphene, a main issue is how to control hydrogen adsorption/desorption at room temperature. In this study, we demonstrate the possibility to tune hydrogen adsorption on graphene by…
We have performed a density functional study of graphene adsorbed on Au(111) surface using both a local density approximation and a semiempirical van der Waals approach proposed by Grimme, known as the DFT-D2 method. Graphene physisorbed on…
Low-energy structures of a hybrid system consisting of a polymer and an attractive nanowire substrate as well as the thermodynamics of the adsorption transition are studied by means of Monte Carlo computer simulations. Depending on…
Gold nanorods grafted with short chain polymers are assembled into controlled open structures using polymer-induced depletion interactions and structurally characterized using small angle x-ray scattering. When the nanorod diameter is…
Carbon nanotubes and graphene allow fabricating outstanding nanomechanical resonators. They hold promise for various scientific and technological applications, including sensing of mass, force, and charge, as well as the study of quantum…
Friction is one of the main sources of dissipation at liquid water/solid interfaces. Despite recent progress, a detailed understanding of water/solid friction in connection with the structure and energetics of the solid surface is lacking.…
Two-dimensional polyaniline with a C3N stoichiometry, is a newly fabricated material that has expected to possess fascinating electronic, thermal, mechanical and chemical properties . The possibility of further tuning the C3N properties…
We have realized nanometer size constrictions in ballistic graphene nanoribbons grown on sidewalls of SiC mesa structures. The high quality of our devices allows the observation of a number of electronic quantum interference phenomena. The…
We address the interaction of graphene with 3d transition metal adatoms and the formation of localized magnetic moments by means of first-principles calculations. By comparing calculations within the generalized gradient approximation (GGA)…
The interaction between gaseous uranium dicarbide and graphite is significant for the safety control and design of Gen-IV nuclear energy system. In this article, the interaction mechanism has been studied using a simplified model of…