相关论文: Substrate dependent bonding distances of PTCDA - A…

The adsorption geometry of perfluorinated copper-phthalocyanine molecules (F_{16}CuPc) on Cu(111) and Ag(111) is studied using X-ray standing waves. A detailed, element-specific analysis taking into account non-dipolar corrections to the…

The mechanism of adsorption of the 1,4,5,8-naphthalene-tetracarboxylic-dianhydride (NTCDA) molecule on the Ag(110) surface is elucidated on the basis of extensive density functional theory calculations. This molecule, together with its…

We present a detailed study of a monolayer film of 3,4,9,10-perylene-tetracarboxylic acid dianhydride (PTCDA) on Ag(111) (the PTCDA/Ag(111) system). The study is done within density functional theory with the use of the periodic slab model.…

We present a benchmark study for the adsorption of a large pi-conjugated organic molecule on different noble metal surfaces, which is based on X-ray standing wave (XSW) measurements and density functional theory calculations with van der…

The oxidized Ag(111) surface has been studied by a combination of experimental and theoretical methods, scanning tunneling microscopy (STM), x-ray photoelectron spectroscopy (XPS), and density functional theory (DFT). A large variety of…

The adsorption of atomic oxygen and its inclusion into subsurface sites on Ag(210) and Ag(410) surfaces have been investigated using density functional theory. We find that--in the absence of adatoms on the first metal layer--subsurface…

To help provide insight into the remarkable catalytic behavior of the oxygen/silver system for heterogeneous oxidation reactions, purely sub-surface oxygen, and structures involving both on-surface and sub-surface oxygen, as well as…

We study the atomic oxygen adsorption on Pb(111) surface by using density-functional theory within the generalized gradient approximation and a supercell approach. The atomic and energetic properties of purely on-surface and subsurface…

Molecular materials enable a vast variety of functionalities for novel electronic and spintronic devices. The unique possibility to alter or substitute organic molecules or metallic substrates offers the opportunity to modify and optimize…

We investigate the molecular acceptors 3,4,9,10-perylene-tetracarboxylic acid dianhydride (PTCDA), 2,3,5,6-tetra uoro-7,7,8,8-tetracyanoquinodimethane (F4TCNQ), and 4,5,9,10-pyrenetetraone (PYTON) on Ag(111) using densityfunctional theory.…

A free-electron like band has recently been observed in a monolayer of PTCDA (3,4,9,10-perylene tetracarboxylic dianhydride) molecules on Ag(111) by two-photon photoemission [Schwalb et al., Phys. Rev. Lett. 101, 146801 (2008)] and scanning…

Epitaxial silicene, which is one single layer of silicon atoms packed in a honeycomb structure, demonstrates a strong interaction with the substrate that dramatically affects its electronic structure. The role of electronic coupling in the…

A nearly-free-electron (NFE) model to describe STM spectroscopy of (111) metal surfaces with Kondo impurities is presented. Surface states are found to play an important role giving a larger contribution to the conductance in the case of…

The structure and dynamics of atomic oxygen adsorbed on Ag(410) and Ag(210) surfaces have been investigated using density functional theory. Our results show that the adsorption configuration in which O adatoms decorate the upper side of…

We present a comparative study of metal-organic interface properties obtained from dispersion corrected density functional theory calculations based on two different approaches: the periodic slab supercell technique and cluster models with…

Recent experiments on model catalysts have shown that Ag-Cu alloys have improved selectivity with respect to pure silver for ethylene epoxidation. In this paper we review our first-principles investigations on the (111) surface of this…

The evolution of titanyl-phthalocyanine (TiOPc) thin films on Ag(111) has been investigated using IRAS, SPA-LEED and STM. In the (sub)monolayer regime various phases are observed that can be assigned to a 2D gas, a commensurate and a…

We report on results of a theoretical study of the adsorption process of a single carbon oxide molecule on a Platinum (111) surface. A four-component relativistic density functional method was applied to account for a proper description of…

Adsorption of the molecule CO on metallic surfaces is an important unsolved problem in Kohn-Sham density functional theory (KS-DFT). We present a detailed study of carbon monoxide adsorption on fcc (111) surfaces of 3d, 4d and 5d metals…

The ability to design and control the spin and charge order of low dimensional materials on the molecular scale offers an intriguing pathway towards the miniaturization of spintronic technology towards the nanometer scale. In this work, we…