Subscribe to the gold package and get unlimited access to Shamra Academy
Register a new userThe Self-Assembly of Nano-Objects Code: Applications to supramolecular organic monolayers adsorbed on metal surfaces
239
0
0.0
(
0
)
Ask ChatGPT about the research
No Arabic abstract
The Self-Assembly of Nano-Objects (SANO) code we implemented demonstrates the ability to predict the molecular self-assembly of different structural motifs by tuning the molecular building blocks as well as the metallic substrate. It consists in a two-dimensional Grand Canonical Monte-Carlo (GCMC) approach developed to perform atomistic simulations of thousands of large organic molecules self-assembling on metal surfaces. Computing adsorption isotherms at room temperature and spanning over the characteristic sub-micrometric scales, we confront the robustness of the approach with three different well-known systems: ZnPcCl8 on Ag(111), CuPcF16 on Au(111) and PTBC on Ag(111). We retrieve respectively their square, oblique and hexagonal supramolecular tilling. The code incorporates generalized force fields to describe the molecular interactions, which provides transferability and versatility to many organic building blocks and metal surfaces.
rate research
Read More
We overview recent results on intrinsic frictional properties of adsorbed monolayers, composed of mobile hard-core particles undergoing continuous exchanges with a vapor phase. In terms of a dynamical master equation approach we determine the velocity of a biased impure molecule - the tracer particle (TP), constrained to move inside the adsorbed monolayer probing its frictional properties, define the frictional forces exerted by the monolayer on the TP, as well as the particles density distribution in the monolayer.
We have investigated the influence of the substrate on the fluorescence of adsorbed organic molecules. Monolayer films of perylene-3,4,9,10-tetracarboxylic-3,4,9,10-diimide (PTCDI), a supramolecular network formed from PTCDI and melamine, and perylene-3,4,9,10-tetracarboxylic-3,4,9,10-dianhydride (PTCDA) have been deposited on hexagonal boron nitride (hBN). The principal peaks in the fluorescence spectra of these films were red-shifted by up to 0.37 eV relative to published measurements for molecules in helium droplets. Smaller shifts (~0.03 eV) arising from interactions between neighbouring molecules are investigated by comparing the fluorescence of distinct arrangements of PTCDI, which are templated by supramolecular self-assembly and determined with molecular resolution using atomic force microscopy under ambient conditions. We compare our experimental results with red-shifts calculated using a combination of a perturbative model and density functional theory which account for, respectively, resonant and non-resonant effects of a dielectric hBN substrate. We show that the substrate gives rise to a red-shift in the fluorescence of an adsorbed molecule and also screens the interactions between neighbouring transition dipole moments; both these effects depend on the refractive index of the substrate.
A simple model was constructed to describe the polar ordering of non-centrosymmetric supramolecular aggregates formed by self assembling triblock rodcoil polymers. The aggregates are modeled as dipoles in a lattice with an Ising-like penalty associated with reversing the orientation of nearest neighbor dipoles. The choice of the potentials is based on experimental results and structural features of the supramolecular objects. For films of finite thickness, we find a periodic structure along an arbitrary direction perpendicular to the substrate normal, where the repeat unit is composed of two equal width domains with dipole up and dipole down configuration. When a short range interaction between the surface and the dipoles is included the balance between the up and down dipole domains is broken. Our results suggest that due to surface effects, films of finite thickness have a none zero macroscopic polarization, and that the polarization per unit volume appears to be a function of film thickness.
A method for the calculation of the damping rate due to electron-hole pair excitation for atomic and molecular motion at metal surfaces is presented. The theoretical basis is provided by Time Dependent Density Functional Theory (TDDFT) in the quasi-static limit and calculations are performed within a standard plane-wave, pseudopotential framework. The artificial periodicity introduced by using a super-cell geometry is removed to derive results for the motion of an isolated atom or molecule, rather than for the coherent motion of an ordered over-layer. The algorithm is implemented in parallel, distributed across both ${bf k}$ and ${bf g}$ space, and in a form compatible with the CASTEP code. Test results for the damping of the motion of hydrogen atoms above the Cu(111) surface are presented.
In the present paper we overview our recent results on intrinsic frictional properties of adsorbed monolayers, composed of mobile hard-core particles undergoing continuous exchanges with a vapor phase. Within the framework of a dynamical master equation approach, describing the time evolution of the system, we determine in the most general form the terminal velocity of some biased impure molecule - the tracer particle (TP), constrained to move inside the adsorbed monolayer probing its frictional properties, define the frictional forces as well as the particles density distribution in the monolayer. Results for one-dimensional solid substrates, appropriate to adsorbtion on polymer chains, are compared against the Monte Carlo simulation data, which confirms our analytical predictions.
Log in to be able to interact and post comments
comments
Fetching comments
Sign in to be able to follow your search criteria
