In the DEDOM (DEvelopment of Density functional theory methods for Organic Metal interaction) project we aim to i) develop new and efficient OEP methods in order to ii)  correctly describe the organic-metal interface and iii) investigate how optical properties of organic molecules are modified due to the interaction with metal surfaces.

The final goal of the DEDOM is iv) to describe, in a complete first-principles approach, the light emission of an organic molecule near metal substrates or metal nanoparticles (NPs).

We will investigate organic molecules of particular relevance in nanoscience applications (see Fig. 1),  bound by thiol-anchoring group or interacting via π-orbitals with noble metal surfaces. We will focus on the low-coverage regime of organic adsorbates on metal surfaces (Fig. 1) which is better represented using Gaussian basis sets, while it is not easily described using PW-based methods, due to the very large size of the supercells. Thus, the whole organic-metal system can be divided into two parts (see Fig. 1): region A which includes the adsorbate and neighbouring metal atoms and region M, the unperturbed metal substrate or nanoparticle. Region A will be modelled using the newly developed OEP approach while region M will be treated using multiscale approaches.

 The tasks of the DEDOM project are organized in four main interacting work-packages (WPs), as shown in Fig.1.

WP1: Extension of OEP approaches to treat noble metals, development of new self-energy approximations, coding of more efficient and parallelized implementations, investigation of adsorbed organic molecules on metal clusters (region A).

WP2: Modelling of the metal semi-infinite substrate (region M) using approaches well tested in the field of quantum electronic transport, i.e. Green’s functions, or an embedding LDA/GGA potential.

WP3: Investigation of optical properties of organic-metal interfaces, in particular electron energy loss spectra (EELS) and reflectance anisotropy spectra (RAS)_. Optical properties will be computed using a TD-DFT approach.

WP4: Modelling of light emission of organic molecules chemisorbed on metal substrates or nanoparticles (metal enhanced fluorescence)

DEDOM is an advanced research project encompassing extremely challenging theoretical and technical aspects due to the use of orbital-dependent functionals in the description of the organic metal interaction. This approach is completely new and, if successful, it will represent a breakthrough method for a correct description of organic-metal interfaces. The potential impact of  this project is enormous as it will represent a major advance in the theoretical modelling of organic metal interfaces and also in the field of molecular electronic transport. From an experimental point of view the result obtained in the DEDOM project will have a strong impact on the foremost nanoscience research areas, such as scanning tunneling induced light emission and molecular plasmonics. The DEDOM project will attract skilled and motivated Ph.D. students and post doctoral fellows from different research areas. In fact the DEMOM project requires a novel and appealing interdisciplinary effort, joining together solid-state physicists, theoretical chemists, electromagnetic engineers and advanced code developers.