SamSD SIGNED
Theoretical insides in endohedral metallofullerene based Self-Assembled Monolayers: Statics and Dynamics.
Total Cost €
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Project "SamSD" data sheet
The following table provides information about the project.
| Coordinator |
LEIBNIZ-INSTITUT FUER FESTKOERPER- UND WERKSTOFFFORSCHUNG DRESDEN E.V.
Organization address contact info |
| 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.
| # | ||||
|---|---|---|---|---|
| 1 | LEIBNIZ-INSTITUT FUER FESTKOERPER- UND WERKSTOFFFORSCHUNG DRESDEN E.V. | 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
| 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 Büchner, Stanislav M. Avdoshenko, Alexey A. Popov Air-stable redox-active nanomagnets with lanthanide spins radical-bridged by a metal–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. Westerström, C. Bulbucan, M. Studniarek, J. Dreiser, A. U. B. Wolter, B. Büchner, 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. Büchner, 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 Büchner, 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 Büchner, Stanislav M. Avdoshenko, Alexey A. Popov, Ning Chen Single Molecule Magnetism with Strong Magnetic Anisotropy and Enhanced Dy∙∙∙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 Westerström 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 Büchner, Alexey A. Popov, Stanislav M. Avdoshenko Endohedral metal-nitride cluster ordering in metallofullerene–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. Büchner, 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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