相关论文: Vertical bonding distances and interfacial band st…

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…

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…

The structural and vibrational properties of metal-organic interfaces have been examined by means of infrared (IR) absorption spectroscopy and density functional theory (DFT) with an approach accounting for long-range dispersive…

The theoretical modelling of metal-organic interfaces represents a formidable challenge, especially in consideration of the delicate balance of various interaction mechanisms and the large size of involved molecular species. In the present…

Organic semiconductors are a promising class of materials for numerous electronic and optoelectronic applications, including solar cells. However, these materials tend to be extremely sensitive to the local environment and surrounding…

Molecular adsorption at organic/metal interfaces depends on a range of mechanisms: covalent bonds, charge transfer, Pauli repulsion and van der Waals (vdW) interactions shape the potential energy surface (PES), making it key to…

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…

The geometrical and electronic properties of the monolayer (ML) of tetracene (Tc) molecules on Ag(111) are systematically investigated by means of DFT calculations with the use of localized basis set. The bridge and hollow adsorption…

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 study the adsorption geometry of 3,4,9,10-perylene-tetracarboxylic-dianhydride (PTCDA) on Ag(111) and Cu(111) using X-ray standing waves. The element-specific analysis shows that the carbon core of the molecule adsorbs in a planar…

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…

Using angle-resolved photoemission spectroscopy, we show the direct evidence of charge transfer between adsorbed molecules and metal substrate, i.e. chemisorption of CO on Pt(111) and Pt-Sn/Pt(111) 2x2 surfaces. The observed band structure…

Recent advances in two-dimensional (2D) crystals make it possible to realize an ideal interface structure that is required for device applications. Specifically, a p-n junction made of 2D crystals is predicted to exhibit an atomically…

We study the dipole layer formed at metal-organic interfaces by means of first-principles calculations. Interface dipoles are monitored by calculating the work function change of Au, Ag, Al, Mg and Ca surfaces upon adsorption of a monolayer…

The FCC structure of Pd$\rm_{1-x}$Ag$\rm_{x}$ ($\rm{x}=$ 0.25, 0.50, 0.75) alloys is considered as a fuel cell component in this study. We have looked into its qualities as a component of a fuel cell to see whether it could be potentially…

When two or more atoms bind to a solid surface, the substrate can mediate an interaction between them. In this paper, we use density-functional theory to quantify the substrate-mediated pair interaction between two adatoms on a…

Surfaces are at the frontier of every known solid. They provide versatile supports for functional nanostructures and mediate essential physicochemical processes. Being intimately related with 2D materials, interfaces and atomically thin…

The properties of Shockley-type interface states between $\pi$-conjugated organic molecular layers and metal surfaces are investigated by time-resolved two-photon photoemission experiments and density functional theory. For perylene- and…

The PTCDA (3,4,9,10-Perylene-tetracarboxylic dianhydride) and the NTCDA (1,4,5,8-Naphtalenetetracarboxylic dianhydride) are aromatic, stable, planar and highly symmetric with unusual electrical properties. The PTCDA is a semiconductor…

The studies of electronic and magnetic properties of V-Pc molecule adsorbed onto Au(111) surface are based on ab-initio calculations in the framework of density functional theory. We compute adsorption energies, investigate interaction…