Počet záznamů: 1
Non-adiabatic molecular dynamic simulations of opening reaction of molecular junctions
- 1.0471011 - FZÚ 2017 RIV GB eng J - Článek v odborném periodiku
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
Grant CEP: GA ČR(CZ) GA14-02079S
Institucionální podpora: RVO:68378271
Klíčová slova: non-adiabatic molecular dynamics * molecular junctions * molecular switches * DFT
Kód oboru RIV: BM - Fyzika pevných látek a magnetismus
Impakt faktor: 3.440, rok: 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.
Trvalý link: http://hdl.handle.net/11104/0268493
Počet záznamů: 1