Premium
Thermally Driven Nanofuses Based on Organometallic Rotors
Author(s) -
Mota Antonio J.,
Álvarez de Cienfuegos Luis,
Morcillo Sara P.,
Fuentes Noelia,
Miguel Delia,
RodríguezBolívar Salvador,
GómezCampos Francisco M.,
Cárdenas Diego J.,
Cuerva Juan M.
Publication year - 2012
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201200544
Subject(s) - density functional theory , electrode , arrhenius equation , chemical physics , molecule , chemistry , metal , materials science , computational chemistry , activation energy , organic chemistry
Molecular design of chromium arenes are theoretically studied as a model for the development of novel thermally‐driven molecular fuses. This study correlates the switching event with a partial disconnection of the molecule from the metallic electrode mediated by changes in the conformational states of the molecule directed by external stimuli. Moreover, the reversibility of the process (the reconnection to the metallic electrode) is also considered for these systems when a reversal voltage pulse (reset) is applied. The energetic requirements of the on and off states are correlated with temperature through the Arrhenius equation. To carry out this study we performed density functional theory (DFT) calculations.