Self-assembled monolayers of beta-alkylated oligothiophenes on graphite substrate: Molecular dynamics simulationстатья
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Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
Аннотация:Atomistic molecular dynamics simulations have been used, apparently for the first time, to investigate self-assembly and organization of beta-alkylated oligothiophenes adsorbed on graphite. We demonstrate that side-chain substitution is an effective means for the modification of molecular conformation and surface morphology. Comparisons between the unsubstituted tetrathiopene (4T) deposited on graphite and the beta-alkylated oligothiophenes demonstrate that the presence of long hydrocarbon side chains in 4T produces monolayer films with a higher degree of order at the molecular level. The results are in qualitative agreement with experiments.