相关论文: Graphene layer on Rh(111): combined DFT, STM, and …
The electronic and crystallographic structure of the graphene/Rh(111) moir\'e lattice is studied via combination of density-functional theory calculations and scanning tunneling and atomic force microscopy (STM and AFM). Whereas the…
Graphene, a two-dimensional (2D) material with unique electronic properties, appears to be an ideal object for the application of surface-science methods. Among them, a family of scanning probe microscopy methods (STM, AFM, KPFM) and the…
The graphene moire structures on metals, as they demonstrate both long (moire) and short (atomic) scale ordered structures, are the ideal systems for the application of scanning probe methods. Here we present the complex studies of the…
Over many years, computational simulations based on Density Functional Theory (DFT) have been used extensively to study many different materials at the atomic scale. However, its application is restricted by system size, leaving a number of…
Here we present an angle-resolved photoelectron spectroscopy (ARPES), x-ray absorption spec-troscopy (XAS), and density-functional theory (DFT) investigations of water and ammonia ad-sorption on graphene/Ni(111). Our results on…
We describe a first principles method to calculate scanning tunneling microscopy (STM) images, and compare the results to well-characterized experiments combining STM with atomic force microscopy (AFM). The theory is based on density…
Graphene is a truly two-dimensional material with exceptional electronic, mechanical, and optical properties. As such, it consists of surface only and can be probed by the well developed surface-science techniques as, e.g., scanning…
Results from first principles density functional theory (DFT) calculations and classical molecular dynamics (CMD) simulations are presented on moire-corrugation of graphene (gr). We find that the moire-corrugated graphene could be…
A series of measurements using a technique called electrostatic-manipulation scanning tunneling microscopy (EM-STM) were performed on a highly-oriented pyrolytic graphite surface. The electrostatic interaction between the STM tip and the…
Graphene (GR) remarkable mechanical and electrical properties - such as its Young's modulus, low mass per unit area, natural atomic flatness and electrical conductance - would make it an ideal material for micro and nanoelectromechanical…
Graphene, the one-atom-thick sp2 hybridized carbon crystal, displays unique electronic, structural and mechanical properties, which promise a large number of interesting applications in diverse high tech fields. Many of these applications…
In this work, systematic constant-bias, variable-current scanning tunneling microscopy (STM) measurements and STM simulations from density-functional theory are made, yielding critical insights into the spatial structure of electrons in…
We develop a formalism to describe electron ejections from graphene-like targets by dark matter (DM) scattering for general forms of scalar and spin 1/2 DM-electron interactions and compare their applicability and accuracy within the…
The electronic properties of graphene can be modified by the local interaction with a selected metal substrate. To probe this effect, Scanning Tunneling Microscopy is widely employed, particularly by means of local measurement via lock-in…
Graphene nanopatterning on highly oriented pyrolytic graphite (HOPG) has previously been shown using both atomic force microscopy (AFM) and scanning tunneling microscopy (STM) based techniques, including folding of intrinsic step edges and…
We outline a Kohn-Sham-Dirac density-functional-theory (DFT) scheme for graphene sheets that treats slowly-varying inhomogeneous external potentials and electron-electron interactions on an equal footing. The theory is able to account for…
Graphite is a well-studied material with known electronic and optical properties. Graphene, on the other hand, which is just one layer of carbon atoms arranged in a hexagonal lattice, has been studied theoretically for quite some time but…
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…
Intercalation of different species under graphene on metals is an effective way to tailor electronic properties of these systems. Here we present the successful intercalation of metallic (Cu) and gaseous (oxygen) specimens underneath…
Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems. Here we show that DFT can be formally and practically…