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Molecular Dynamics Simulations of the Self-Assembly of Tetraphenylporphyrin-Based Mono layers and Bilayers at a Silver Interface

Research Area: Uncategorized Year: 2011
Type of Publication: Article
Authors:
Journal: JOURNAL OF PHYSICAL CHEMISTRY C Volume: 115
Number: 38 Pages: 18434-18444
Month: September
ISSN: 1932-7447
Abstract:
A theoretical study of the adsorption and dynamics of tetraphenylporphyrins on a Ag(111) substrate and the subsequent aggregation of the formed monolayers with fullerene molecules is reported. Classical molecular dynamics simulations were able to reveal the various phases of monolayer and bilayer formation and succeeded in identifying all the interactions responsible for self-assembling and surface binding. Possible supramolecular configurations extracted from the molecular dynamics trajectories were classified and characterized in detail and revealed to be in satisfactory agreement with experimental data.
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