相关论文: Building the Chessboard-like Supramolecular Struct…
The origin of the interfacial perpendicular magnetic anisotropy (PMA) induced in the ultrathin Fe layer on the Au(111) surface was examined using synchrotron-radiation-based M\"{o}ssbauer spectroscopy (MS), X-ray magnetic circular dichroism…
Aptamers are single stranded DNA, RNA or peptide sequences having the ability to bind a variety of specific targets (proteins, molecules as well as ions). Therefore, aptamer production and selection for therapeutic and diagnostic…
The first principles density functional theory (DFT) calculations have been used to investigate the atomic and electronic properties of thiadiazole adsorption on the Si(001) surface. A (2x2) reconstructed clean substrate surface has been…
We have discovered an optically uniform type of domain that occurs in Twisted Nematic (TN) cells that are constructed from substrates chemically patterned with stripes via microcontact printing of Self-Assembled Monolayers (SAM); such…
Sn adatoms on a Si(111) substrate with 1/3 monolayer coverage form a two-dimensional triangular adatom lattice with one unpaired electron per site and an antiferromagnetic Mott insulating state. The Sn layers can be modulation hole-doped…
Obtaining a robust superconducting state in atomically precise nanographene (NG) structures by proximity to a superconductor could foster the discovery of topological superconductivity in graphene. On-surface synthesis of such NGs has been…
We have studied the anomalous Nernst effect (ANE) in [Fe3O4/Pt]-based heterostructures, by measuring the ANE-induced electric field with a magnetic field applied normal to the sample surface, in the perpendicular magnetized configuration,…
A coupling-limited approach for the Ullmann reaction-like on-surface synthesis of a two-dimensional covalent organic network starting from a halogenated metallo-porphyrin is demonstrated. Copper-octabromo-tetraphenylporphyrin molecules can…
Self-organizing nanocheckerboards have been experimentally fabricated in Mn-based spinels, but have not yet been explained with first principles. Using density-functional-theory, we explain the phase diagram of the…
The Work function (f)is fundamental for chemistry and electronics. Additionally, f can be used to examine the validity of the theoretical surfaces by comparing it with experimental f, even in the absence of long-range orders. In the…
We investigate the impact of the substrate on the structural properties and the morphology of alkanethiol self-assembled monolayers (SAMs) on gold, using first principles calculations and atomistic molecular dynamics simulations. We…
Here we a present a density functional theory study of pentacene ultra-thin films on flat [(111)] and vicinal [(455)] Au surfaces. We have performed crystal and electronic structure calculations by using PBE and optB86b-vdW functionals and…
The adsorption of 1,4-benzenediamine (BDA) on the Au(111) surface and azobenzene on the Ag(111) surface is investigated using density functional theory (DFT) with a non-local density functional (vdW-DF) and a semi-local…
We present large-scale density-functional theory (DFT) calculations and temperature programmed desorption measurements to characterize the structural, energetic and vibrational properties of the functionalized molecular switch…
The low-coverage adsorption of a molecular electron donor, tetrathiafulvalene, on Au(111) is characterized by the spontaneous formation of superlattice of monomers, whose spacing exceeds the equilibrium distance of non-covalent interactions…
The growth of controlled 1D carbon-based nanostructures on metal surfaces is a multistep process whose path, activation energies and intermediate metastable states strongly depend on the employed substrate. Whereas this process has been…
While the phenomenon of metal substrate adatom incorporation into molecular overlayers is generally believed to occur in several systems, the experimental evidence for this relies on the interpretation of scanning tunnelling microscopy…
We have performed an ab initio investigation of the electronic properties of the graphene sheet adsorbed by Ru adatoms (Ru/graphene). For a particular set of triangular arrays of Ru adatoms, we find the formation of four (spin-polarized)…
Synthetic methods to control the structure of materials at sub-micron scales are typically based on the self-assembly of structural building blocks with precise size and morphology. On the other hand, many living systems can generate…
The structure of a water adlayer on Pt(111) surface is investigated by extensive first principle calculations. Only allowing for proton disorder the ground state energy can be found. This results from an interplay between water/metal…