C 60 molecules grown on a Si-supported nanoporous supramolecular network: a DFT study

C 60 fullerene assemblies on surfaces have attracted considerable attention because of their remarkable electronic properties. Now because of the competition between the molecules–substrate and the molecule–molecule interactions, an ordered C 60 array is rather difficult to obtain on silicon surface...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:Physical chemistry chemical physics : PCCP 2014, Vol.16 (28), p.14722-14729
Hauptverfasser: Boukari, Khaoula, Duverger, Eric, Stephan, Régis, Hanf, Marie-Christine, Sonnet, Philippe
Format: Artikel
Sprache:eng
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
Beschreibung
Zusammenfassung:C 60 fullerene assemblies on surfaces have attracted considerable attention because of their remarkable electronic properties. Now because of the competition between the molecules–substrate and the molecule–molecule interactions, an ordered C 60 array is rather difficult to obtain on silicon surfaces. Here we present density functional theory simulations on C 60 molecules deposited on a TBB (1,3,5-tri(1′-bromophenyl)benzene) monolayer lying on the Si(111)–boron surface (denoted SiB). The C 60 molecules are located in the nanopores formed by the TBB network. Adsorption energy calculations show that the SiB surface governs the C 60 vertical position, whereas the TBB network imposes the C 60 lateral position, and stabilizes the molecule as well. The low charge density between the C 60 and the SiB substrate on one hand, and on the other hand between the C 60 and the TBB molecules, indicates that no covalent bond is formed between the C 60 and its environment. However, according to charge density differences, a drastic charge reorganisation takes place between the Si adatoms and the C 60 molecule, but also between the C 60 and the surrounding TBB molecules. Finally, calculations show that a C 60 array sandwiched between two TBB molecular layers is stable, which opens up the way to the growth of 3D supramolecular networks.
ISSN:1463-9076
1463-9084
DOI:10.1039/C4CP01677G