Počet záznamů: 1  

Non-adiabatic molecular dynamic simulations of opening reaction of molecular junctions

  1. 1. 0471011 - FZU-D 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
    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