Deposition and sticking of atoms in the sub-monolayer regime

SCHEME: CORE

CALL: 2009

DOMAIN: MS - New Functional and Intelligent Materials and Surfaces

FIRST NAME: Patrick

LAST NAME: Philipp

INDUSTRY PARTNERSHIP / PPP: No

INDUSTRY / PPP PARTNER:

HOST INSTITUTION: LIST

KEYWORDS: Molecular dynamics (MD) simulations, sub-monolayer deposition, sticking of atoms and molecules, surface treatment, surface functionalization, energy distribution

START: 2010-05-01

END: 2013-04-30

WEBSITE: https://www.list.lu/

Submitted Abstract

The sticking and reorganization of atoms in the sub-monolayer range is of great importance in the field of surface treatments, the first monolayers defining the interface structure and properties between deposited layer and substrate as well as the adhesion of this deposited layer on the substrate. In plasma deposition techniques, the balance between sputtering and deposition of matter in general, and during the initial stages of growth in particular, is governed by the species in the plasma as well as their distributions of impact energy and incidence angle on the substrate. In the past, many studies on thin film deposition and surface functionalization, experimental as well as simulations, have been carried out for the initial monolayers and well beyond but still, the plasma-surface interactions remain largely unexplored. In particular, molecular dynamics (MD) simulation studies of plasma deposited matter in the sub-monolayer range have been reported only for very few applications, while simulation studies on rough surfaces have not been reported at all. In the Sub-ML project, we will study the adhesion and sticking of atoms on a substrate by a multi-disciplinary approach involving numerical simulations, deposition techniques as well as surface characterization tools. The plasma by itself is not investigated in this project but it will be treated as a source of atoms / ions and small clusters. The major parameters explored in this project include the particle properties (size, energy and angular distributions) as well as the substrate composition and roughness. To achieve the objectives, the project is built around two work packages. One work package contains the simulation part while the second includes the experimental techniques. Large-scale MD simulations making use of first-principles based reactive force fields will be used to understand the atomistic processes underlying the adhesion and reorganization of atoms on the substrates. The influence of atom and cluster energies and incidence angles on sticking and surface diffusion will be investigated for different surfaces with respect to surface coverage. The MD simulations will be coupled with Density Functional Theory (DFT) calculations. DFT calculations will be used to identify the adsorption sites (if not already known), and to parameterize the force field of the MD simulations. Prof Kai Nordlund from the University of Helsinki, who has a large experience in numerical simulations related to particle-matter interactions, will be associated to this WP.

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