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Non-adiabatic molecular dynamic simulations of opening reaction of molecular junctions
- 1.0471011 - FZÚ 2017 RIV GB eng J - Journal Article
Zobač, Vladimír - Lewis, J.P. - Jelínek, Pavel
Non-adiabatic molecular dynamic simulations of opening reaction of molecular junctions.
Nanotechnology. Roč. 27, č. 28 (2016), 1-8, č. článku 285202. ISSN 0957-4484. E-ISSN 1361-6528
R&D Projects: GA ČR(CZ) GA14-02079S
Institutional support: RVO:68378271
Keywords : non-adiabatic molecular dynamics * molecular junctions * molecular switches * DFT
Subject RIV: BM - Solid Matter Physics ; Magnetism
Impact factor: 3.440, year: 2016
We report non-adiabatic molecular dynamic simulations of the ring opening reaction of diarylethene (DAE) derivative molecules, both free standing and embedded between gold electrodes. Simulations are performed by the surface hopping method employing density functional theory.
Permanent Link: http://hdl.handle.net/11104/0268493
Number of the records: 1