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...
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Veröffentlicht in: | Physical chemistry chemical physics : PCCP 2014, Vol.16 (28), p.14722-14729 |
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Hauptverfasser: | , , , , |
Format: | Artikel |
Sprache: | eng |
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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. |
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ISSN: | 1463-9076 1463-9084 |
DOI: | 10.1039/C4CP01677G |