2004/09/13 by Damián A. Scherlis, Damian A. Scherlis, Nicola Marzari +2
Engineering · Physics and Astronomy · #Advanced Memory and Neural Computing #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Molecular Junctions and Nanostructures #Soft Condensed Matter (cond-mat.soft) #Surface and Thin Film Phenomena #cond-mat.mtrl-sci #cond-mat.soft
paper · pdf · doi:10.48550/arxiv.cond-mat/0409328
17 pages, 6 figures. Accepted for publication in the Journal of Physical Chemistry B
arxiv created 2004/09/13 · openalex publication_date 2004/09/13 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
The pi-stacking of oxidized thiophene oligomers is investigated using ab-initio quantum chemistry methods. Dimers of singly-charged oligothiophenes are found to be unstable in the gas phase, but can be stabilized as bound dications in the singlet state by a polarizable solvent such as acetonitrile. Our calculations provide a detailed description of the mechanisms and the energetics involved in the dimerization phenomenon, and highlight the role and importance of the environment in the stabilization of the stacks. The need for accurate treatments of electronic correlations and of solvation effects for a realistic description of these materials is underscored.