INVESTIGADORES
SCHERLIS PEREL Damian Ariel
artículos
Título:
Stacking of oligo and polythiophene cations in solution: surface tension and dielectric saturation
Autor/es:
D. A. SCHERLIS, J.-L. FATTEBERT, N. MARZARI
Revista:
JOURNAL OF CHEMICAL PHYSICS
Editorial:
AMER INST PHYSICS
Referencias:
Año: 2006 vol. 124 p. 194902 - 194907
ISSN:
0021-9606
Resumen:
solution is investigated applying a recently developed unified electrostatic and cavitation modelfor first-principles calculations in a continuum solvent. The thermodynamic and structural patternsof the dimerization are explored in different solvents, and the distinctive roles of polarity andsurface tension are characterized and analyzed. Interestingly, we discover a saturation in thestabilization effect of the dielectric screening that takes place at rather small values of 0. Moreover,we address the interactions in trimers of terthiophene cations, with the aim of generalizing theresults obtained for the dimers to the case of higher-order stacks and nanoaggregates.
