Related papers: Long-Range Surface-Assisted Molecule-Molecule Hybr…
We present LayerPCM, an extension of the polarizable-continuum model coupled to real-time time-dependent density-functional theory for an efficient and accurate description of the electrostatic interactions between molecules and…
Molecules with unpaired spins (radicals) offer promising alternatives to closed-shell molecules as they are less limited regarding the spin statistics in their electroluminescence. Here, we combine scanning tunneling microscopy induced…
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…
We report an advanced organic spin-interface architecture with magnetic remanence at room temperature, constituted by metal phthalocyanine molecules magnetically coupled with Co layer(s), mediated by graphene. Fe- and Cu-phthalocyanines…
Ambipolar charge carrier transport in Copper phthalocyanine (CuPc) is studied experimentally in field-effect transistors and metal-insulator-semiconductor diodes at various temperatures. The electronic structure and the transport properties…
On-surface metal-organic coordination provides a promising way for synthesizing different two-dimensional lattice structures that have been predicted to possess exotic electronic properties. Using scanning tunneling microscopy (STM) and…
We have investigated structural, electronic and magnetic properties of H$_2$Pc on Fe$_2$N/Fe using low-energy electron diffraction and soft x-ray absorption spectroscopy/x-ray magnetic circular dichroism. Element specific magnetization…
For a tailored functionalization of cellulose based papers, the interaction between paper fibers and functional additives have to be understood. Planar cellulose surfaces present a suitable model system for studying the binding of…
This study explores atomic and molecular adsorption on a number of early transition-metal carbides (TMC's) by means of density-functional theory calculations. Trend studies are conducted with respect to both period and group in the periodic…
The electronic properties of bulk fcc americium and the (111) surface have been investigated with the full-potential linearized augmented plane wave (FP-LAPW) method as implemented in the WIEN2K suite of programs. The study is carried out…
In the recent decade, the research field using arrays of high-index-contrast near-wavelength dieletric structures on flat surfaces, known as high-contrast metastructures (HCMs) or metasurfaces, has emerged and expanded rapidly. Although the…
Molecular self-assembly will not become a routine method for building nanomaterials unless our ability to predict the outcome of this process is dramatically improved. Even then, reliable strategies for realizing molecular assemblies with…
In this work, we use pump-probe Kelvin Probe Force Microscopy (pp-KPFM) to investigate light-induced surface potential dynamics in alumina-passivated crystalline silicon, and in an organic bulk heterojunction thin film based on the…
Iron phthalocyanine (FePc) molecules were investigated on the topological insulator surface Bi2Se3 using scanning tunneling microscopy (STM) and spectroscopy (STS) at 77 K in ultra high vacuum (UHV). Sub-molecular resolution STM images…
Molecular self-assembly has been extensively used for surface modification of metals and oxides for a variety of applications, including molecular and organic electronics. One of the goals of this research is to learn how the electronic…
Diverse magnetic and electronic properties of halogen-adsorbed silicene are investigated by the first-principles theoretical framework, including the adatom-diversified geometric structures, the atom-dominated energy bands, the spatial spin…
The precise incorporation of a phosphorus atom into a silicon surface is essential for the fabrication of nanoelectronic devices in which the active area is formed from single impurities. The most accurate approach employs scanning…
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…
We investigate the magnetic properties of Fe Phthalocyanines (FePc) that are experimentally arranged in quasi one-dimensional chains when they are grown in thin films or powders. By means of DFT calculations we reproduce the structural…
Understanding the intermolecular interactions and utilize these interactions to effectively control the transport behavior of single molecule is the key step from single molecule device to molecular circuits1-6. Although many single…