Related papers: Headgroup dimerization in methanethiol monolayers …
In this paper, the self-assembly of condensed droplets on smooth and constrained surfaces under saturated vapor atmosphere of ethanol and methanol binary system is reported. Hexagonally ordered array of pores are obtained on smooth surfaces…
We have theoretically studied the stability and reconstruction of (111) surfaces of Au, Pt, and Cu. We have calculated the surface energy, surface stress, interatomic force constants, and other relevant quantities by ab initio electronic…
The Dipole-Quadrupole theory of Surface Enhanced Hyper Raman Scattering (SEHRS), created by the authors is expounded in details. Peculiarities of the behavior of electromagnetic field on rough metal surfaces are considered. It is…
Two-dimensional mixtures of dipolar colloidal particles with different dipole moments exhibit extremely rich self-assembly behaviour and are relevant to a wide range of experimental systems, including charged and super-paramagnetic colloids…
Based on density-functional theory we analyze the full phase diagram, the occurrence of long-ranged orientational order, and the structural properties of dipolar fluids. As a model system we consider the Stockmayer fluid that consists of…
A comprehensive phase diagram of lowest-energy structures and compositions of the rutile TiO_2(110) surface in equilibrium with a surrounding gas phase at finite temperatures and pressures has been determined using density functional theory…
The recent discovery of methyl formate and dimethyl ether in the gas phase of cold cores with temperatures as cold as 10 K challenges our previous astrochemical models concerning the formation of complex organic molecules. The strong…
We report differences in adsorption and reaction energetics for ethylene on Si(001) with respect to different dangling bond configurations induced by hydrogen precoverage as obtained via density functional theory calculations. This can help…
We report on a combined scanning tunneling microscopy (STM) and density functional theory (DFT) based investigation of Co atoms on Ge(111)2x1 surfaces. When deposited on cold surfaces, individual Co atoms have a limited diffusivity on the…
The formation of singly and doubly deuterated isotopomers of formaldehyde and of singly, doubly, and multiply deuterated isotopomers of methanol on interstellar grain surfaces has been studied with a semi-empirical modified rate approach…
Using density-functional theory and a tight-binding approach we investigate the physical origin of distinct favourable geometries of adsorbed hydrogen atoms in various graphyne structures, and the relation with electronic properties. In…
Extremely high deuteration of several molecules have been observed around low mass protostars since a decade. Among them, formaldehyde and methanol present particularly high deuteration, with observations of abundant doubly and triply…
By means of density functional theory we have undertaken a structural, electronic and magnetic survey of the adsorption of the Fe_xPt_y(x,y=<4) clusters on MgO (001) surface under the generalized gradient approximation. We have tested…
This joint theoretical and experimental study establishes that the adsorption of polycyclic aromatic hydrocarbons (PAHs) onto the amorphous ice surface provokes a broadening and redshift of the "dangling" OH (dOH) ice spectral feature, the…
During the last decade, density function theory (DFT) in its static and dynamic time dependent forms, has emerged as a powerful tool to describe the structure and dynamics of doped liquid helium and droplets. In this review, we summarize…
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 investigated the initial growth of TiTe$_2$ on Au(111) from sub-monolayer to multi-layer coverage by scanning tunneling microscopy (STM), low-energy electron diffraction intensity analysis (LEED-IV), and density functional theory (DFT).…
Using density-functional theory, we predict that the oxidation of the Ru(0001) surface proceeds via the accumulation of sub-surface oxygen in two-dimensional islands between the first and second substrate layer. This leads locally to a…
Alkane chains are the most commonly used molecules for monolayer fabrication. Long chains are used for their strong van der Waals interactions inducing good layer organization. Amine function-terminated alkyl chains are of great interest…
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…