2005/02/07 by Damián A. Scherlis, Damian Scherlis, Nicola Marzari +2
Engineering · Materials Science · Physics and Astronomy · #Advanced Memory and Neural Computing #Conducting polymers and applications #FOS: Physical sciences #Force Microscopy Techniques and Applications #Materials Science (cond-mat.mtrl-sci) #cond-mat.mtrl-sci
paper · pdf · doi:10.48550/arxiv.cond-mat/0502177
20 pages. To be published in the Journal of the American Chemical Society
arxiv created 2005/02/07 · openalex publication_date 2005/02/07 · arxiv updated 2009/12/01 · openalex created_date 2019/06/27 · openalex updated_date 2026/07/28
The pi-stacking between aromatic oligomers has been extensively studied for many years, although the notion of exploiting this phenomenon as the driving force for molecular actuation has only recently emerged. In this work we examine with MP2 and Car-Parrinello ab initio calculations the actuation properties of a novel class of thiophene-based materials introduced by Swager et al.(Adv. Mater. 14, 368 (2002); JACS 125, 1142 (2003)). The chemical ingredients of the assembly, calix[4]arenes and oligothiophenes, are screened separately to characterize the actuation mechanisms and design optimal architectures. In particular, ab initio methods are used to study pi-stacking in mixed valence oligothiophene dimers, revealing strong interactions that can be turned on and off as a function of the electrochemical potential. We show how these interactions could be harnessed to achieve molecular actuation and investigate the response of an active unit in real time with first-principles molecular dynamics simulations.