Theoretical insides in endohedral metallofullerene based Self-Assembled Monolayers: Statics and Dynamics.

Projektinformationen

SamSD

ID Finanzhilfevereinbarung: 748635

DOI 10.3030/748635

Abgeschlossenes Projekt

EK-Unterschriftsdatum 7 März 2017

Startdatum 1 November 2017

Enddatum 31 Oktober 2019

Finanziert unter

• EXCELLENT SCIENCE - Marie Skłodowska-Curie Actions

Gesamtkosten € 171 460,80

EU-Beitrag € 171 460,80

Koordiniert durch

LEIBNIZ INSTITUT FUR FESTKORPER UND WERKSTOFFORSCHUNG DRESDEN EV
Germany

Ziel

Modeling of formation and properties self-assembled monolayer (SAM) is a very challenging task, especially if highly functional-ligands are concerned. It is true, for instance, in the case of endohedral metallofullerene (EMF) based SAM - a promising single molecular magnet (SMM) grids in-making. Properties of such SMM grids would be a function of SAM architecture (attachment types and crowding effects) and inner-cluster dynamics under these geometrical constrains. Electronic structure complexity of EMFs and structural mobility of ligands in SAMs brings a dual issue. On the one hand, a minimal level of theory to address the magnetic properties of the systems would require “complete active space”-quality methods, yet the whole size (~10E3 atoms) of the system makes these computations hardly feasible and is limited so far to single molecules. On the other hand, while the system dynamic can be approached by less computationally demanding semiclassical or even classical approaches, such methods are unable to give a reliable magneto-physics of the SMM unit. This project will offer a solution to this problem by extensive development of the multiscale methods (MSM), in which the whole system is divided into the regions described with different levels of theory accordingly to its complexity. Developed protocols and schemes would be universals across SAM field and highly profitable for the SMM industry on a whole.

Wissenschaftliches Gebiet

• natural sciences › physical sciences › atomic physics
• engineering and technology › electrical engineering, electronic engineering, information engineering › electronic engineering › sensors
• natural sciences › mathematics › pure mathematics › geometry
• natural sciences › physical sciences › optics › spectroscopy

Programm/Programme

• H2020-EU.1.3. - EXCELLENT SCIENCE - Marie Skłodowska-Curie Actions Main Programme
• H2020-EU.1.3.2. - Nurturing excellence by means of cross-border and cross-sector mobility

Thema/Themen

• MSCA-IF-2016 - Individual Fellowships

Aufforderung zur Vorschlagseinreichung

H2020-MSCA-IF-2016

Finanzierungsplan

MSCA-IF-EF-ST - Standard EF

Koordinator

LEIBNIZ INSTITUT FUR FESTKORPER UND WERKSTOFFORSCHUNG DRESDEN EV

• Netto-EU-Beitrag: € 171 460,80
• Adresse: HELMHOLTZSTRASSE 20 ; 01069 Dresden ; Deutschland
• Region: Sachsen › Dresden › Dresden, Kreisfreie Stadt
• Aktivitätstyp: Research Organisations
• Gesamtkosten: € 171 460,80