相关论文: Metal adsorbate interactions and the convergence o…

Measuring the transport of electrons through a graphene sheet necessarily involves contacting it with metal electrodes. We study the adsorption of graphene on metal substrates using first-principles calculations at the level of density…

Magnetic moments dilutely dispersed in a metallic host tend to be coupled through the conduction electrons of the metal. This indirect exchange coupling, known to occur for a variety of magnetic materials embedded in several different…

The issue of ice accumulation at low-temperature circumstances causes multiple problems and serious damages in many civil infrastructures which substantially influence human daily life. However, despite the significant consideration in…

We investigate the adsorption of graphene sheets on h-BN substrates by means of first-principles calculations in the framework of adiabatic connection fluctuation-dissipation theory in the random phase approximation. We obtain adhesion…

Adsorbed noble gas atoms donate (on the average) a fraction of an electronic charge to the substrate metal. The effect has been experimentally observed as an adsorptive change in the electronic work function. The connection between the…

Reactions at solid-water interfaces play a foundational role in water treatment systems, catalysis, chemical separations, and in predicting chemical fate and transport in the environment. Over the last century, experimental measurements and…

In this paper, we propose a combined modeling of molecular mechanics (MM) and the tight-binding (TB) approach, which enables us to study the effect of factors such as external local forces, constraints, and vacancy defects on electronic…

Adsorbed transition metal atoms can have partially filled $d$- or $f$-shells due to strong on-site Coulomb interaction. Capturing all effects originating from electron correlation in such strongly correlated systems is a challenge for…

Graphene, the 2D form of carbon, has excellent mechanical, electrical and thermal properties and a variety of potential applications including NEMS, protective coatings, transparent electrodes in display devices and biological applications.…

Recent fluorescence spectroscopy experiments on single wall carbon nanotubes reveal substantial deviations of observed absorption and emission energies from predictions of noninteracting models of the electronic structure. Nonetheless, the…

The understanding of atomic adsorption on graphene is of high importance for many advanced technologies. Here we present a complete database of the atomic adsorption energies for the elements of the Periodic Table up to the atomic number 86…

In a recent paper Liang {\it et al.} [Nature {\bf 411}, 665 (2001)] showed experimentally, that metallic nanotubes, strongly coupled to external electrodes, may act as coherent molecular waveguides for electronic transport. The experimental…

Motivated by the recent realization of graphene sensors to detect individual gas molecules, we investigate the adsorption of H2O, NH3, CO, NO2, and NO on a graphene substrate using first-principles calculations. The optimal adsorption…

We use density functional theory (DFT) with the generalized gradient approximation (GGA) and our first-principles extrapolation method for accurate chemisorption energies {[Mason {\em et al.}, Phys. Rev. B {\bf 69}, 161401R (2004)]} to…

We model boron and nitrogen doped/codoped monolayer graphene to study its stability, interaction energy, electronic and thermal properties using density functional theory. It is found that a doped graphene sheet with non-bonded B or N atoms…

We have studied the graphene/gold interface by means of density functional theory (DFT) and scanning tunneling spectroscopy (STS). Weak interaction between graphene and the underlying gold surface leaves unperturbed Dirac cones in the…

Density functional theory (DFT) modeling of the physisorption of four different types of molecules (toluene, bromine dimmer, water and nitrogen dioxide) over and above graphene ripples has been performed. For all types of molecules changes…

Periodically corrugated epitaxial graphene and hexagonal boron nitride (h-BN) on metallic substrates are considered as perspective templates for the self-assembly of nanoparticles arrays. By using first-principles calculations, we determine…

Heat transfer at the liquid/solid interface, especially at the nanoscale, has enormous importance in nanofluids. This study investigates liquid/solid interfacial thermal resistance and structure of the formed molecular nanolayer around a…

Vacancies in graphene present sites of altered chemical reactivity and open possibilities to tune graphene properties by defect engineering. The understanding of chemical reactivity of such defects is essential for successful implementation…