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SamSD SIGNED

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

Total Cost €

EC-Contrib. €

Partnership

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Outcomes and
results

SamSD project word cloud

Explore the words cloud of the SamSD project. It provides you a very rough idea of what is the project "SamSD" about.

grids molecular inner architecture size minimal levels extensive emfs structure emf msm ligands computations approached cluster profitable semiclassical functional crowding metallofullerene schemes accordingly computationally hardly constrains sams universals limited active geometrical give function true single modeling magneto 10e3 attachment dynamics regions sam theory smm magnetic unable concerned molecules space structural feasible physics mobility industry self dynamic endohedral multiscale dual solution magnet assembled divided demanding monolayer brings quality electronic complete protocols issue types instance complexity atoms

Project "SamSD" data sheet

The following table provides information about the project.

Coordinator	LEIBNIZ-INSTITUT FUER FESTKOERPER- UND WERKSTOFFFORSCHUNG DRESDEN E.V. Organization address address: HELMHOLTZSTRASSE 20 city: DRESDEN postcode: 1069 website: www.ifw-dresden.de contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.
Coordinator Country	Germany [DE]
Total cost	171˙460 €
EC max contribution	171˙460 € (100%)
Programme	1. H2020-EU.1.3.2. (Nurturing excellence by means of cross-border and cross-sector mobility)
Code Call	H2020-MSCA-IF-2016
Funding Scheme	MSCA-IF-EF-ST
Starting year	2017
Duration (year-month-day)	from 2017-11-01 to 2019-10-31

Partnership

Take a look of project's partnership.

#	participants	country	role	EC contrib. [€]
1	LEIBNIZ-INSTITUT FUER FESTKOERPER- UND WERKSTOFFFORSCHUNG DRESDEN E.V. LEIBNIZ-INSTITUT FUER FESTKOERPER- UND WERKSTOFFFORSCHUNG DRESDEN E.V. Organization address address: HELMHOLTZSTRASSE 20 city: DRESDEN postcode: 1069 website: www.ifw-dresden.de contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	DE (DRESDEN)	coordinator	171˙460.00

Map

Project objective

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.

Publications

List of publications.
year	authors and title	journal	last update
2019	Fupin Liu, Georgios Velkos, Denis S. Krylov, Lukas Spree, Michal Zalibera, Rajyavardhan Ray, Nataliya A. Samoylova, Chia-Hsiang Chen, Marco Rosenkranz, Sandra Schiemenz, Frank Ziegs, Konstantin Nenkov, Aram Kostanyan, Thomas Greber, Anja U. B. Wolter, Manuel Richter, Bernd BÃ¼chner, Stanislav M. Avdoshenko, Alexey A. Popov Air-stable redox-active nanomagnets with lanthanide spins radical-bridged by a metalâ€“metal bond published pages: , ISSN: 2041-1723, DOI: 10.1038/s41467-019-08513-6	Nature Communications 10/1	2019-11-22
2018	Stanislav M. Avdoshenko Fullerene faraday cage keeps magnetic properties of inner cluster pristine published pages: 1594-1598, ISSN: 0192-8651, DOI: 10.1002/jcc.25231	Journal of Computational Chemistry 39/21	2019-11-22
2018	C.-H. Chen, D. S. Krylov, S. M. Avdoshenko, F. Liu, L. Spree, R. WesterstrÃ¶m, C. Bulbucan, M. Studniarek, J. Dreiser, A. U. B. Wolter, B. BÃ¼chner, A. A. Popov Magnetic hysteresis in self-assembled monolayers of Dy-fullerene single molecule magnets on gold published pages: 11287-11292, ISSN: 2040-3364, DOI: 10.1039/c8nr00511g	Nanoscale 10/24	2019-11-22
2019	Vasilii Dubrovin, Alexey A. Popov, Stanislav Avdoshenko Magnetism in Ln molecular systems with 4f/valence-shell interplay (FV-magnetism) published pages: , ISSN: 1359-7345, DOI: 10.1039/c9cc06913e	Chemical Communications	2019-11-22
2018	D. S. Krylov, F. Liu, A. Brandenburg, L. Spree, V. Bon, S. Kaskel, A. U. B. Wolter, B. BÃ¼chner, S. M. Avdoshenko, A. A. Popov Magnetization relaxation in the single-ion magnet DySc 2 N@C 80 : quantum tunneling, magnetic dilution, and unconventional temperature dependence published pages: 11656-11672, ISSN: 1463-9076, DOI: 10.1039/c8cp01608a	Physical Chemistry Chemical Physics 20/17	2019-11-22
2019	Georgios Velkos, Denis S. Krylov, Kyle Kirkpatrick, Lukas Spree, Vasilii Dubrovin, Bernd BÃ¼chner, Stanislav M. Avdoshenko, Valeriy Bezmelnitsyn, Sean Davis, Paul Faust, James Duchamp, Harry C. Dorn, Alexey A. Popov High Blocking Temperature of Magnetization and Giant Coercivity in the Azafullerene Tb 2 @C 79 N with a Single-Electron Terbium-Terbium Bond published pages: 5891-5896, ISSN: 1433-7851, DOI: 10.1002/anie.201900943	Angewandte Chemie International Edition 58/18	2019-11-22
2019	Wei Yang, Georgios Velkos, Fupin Liu, Svetlana M. Sudarkova, Yaofeng Wang, Jiaxin Zhuang, Hanning Zhang, Xiang Li, Xingxing Zhang, Bernd BÃ¼chner, Stanislav M. Avdoshenko, Alexey A. Popov, Ning Chen Single Molecule Magnetism with Strong Magnetic Anisotropy and Enhanced Dyâˆ™âˆ™âˆ™Dy Coupling in Three Isomers of Dyâ€Oxide Clusterfullerene Dy 2 O@C 82 published pages: 1901352, ISSN: 2198-3844, DOI: 10.1002/advs.201901352	Advanced Science 6/20	2019-11-22
2018	Stanislav M. Avdoshenko, Fabian Fritz, Christin Schlesier, Aram Kostanyan, Jan Dreiser, Martina Luysberg, Alexey A. Popov, Carola Meyer, Rasmus WesterstrÃ¶m Partial magnetic ordering in one-dimensional arrays of endofullerene single-molecule magnet peapods published pages: 18153-18160, ISSN: 2040-3364, DOI: 10.1039/c8nr05386c	Nanoscale 10/38	2019-11-22
2019	Fupin Liu, Lukas Spree, Denis S. Krylov, Georgios Velkos, Stanislav M. Avdoshenko, Alexey A. Popov Single-Electron Lanthanide-Lanthanide Bonds Inside Fullerenes toward Robust Redox-Active Molecular Magnets published pages: 2981-2993, ISSN: 0001-4842, DOI: 10.1021/acs.accounts.9b00373	Accounts of Chemical Research 52/10	2019-11-22
2019	Vasilii Dubrovin, Li-Hua Gan, Bernd BÃ¼chner, Alexey A. Popov, Stanislav M. Avdoshenko Endohedral metal-nitride cluster ordering in metallofullereneâ€“Ni II (OEP) complexes and crystals: a theoretical study published pages: 8197-8200, ISSN: 1463-9076, DOI: 10.1039/c9cp00634f	Physical Chemistry Chemical Physics 21/16	2019-11-22
2019	C. Schlesier, F. Liu, V. Dubrovin, L. Spree, B. BÃ¼chner, S. M. Avdoshenko, A. A. Popov Mixed dysprosium-lanthanide nitride clusterfullerenes DyM 2 N@C 80 - I h and Dy 2 MN@C 80 - I h (M = Gd, Er, Tm, and Lu): synthesis, molecular structure, and quantum motion of the endohedral nitrogen atom published pages: 13139-13153, ISSN: 2040-3364, DOI: 10.1039/c9nr03593a	Nanoscale 11/27	2019-11-22

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