"Guest-host" intercalate of double-walled carbon nanotube with tricarbonyl (cyclopentadienyl)manganese

The positioning of tricarbonyl(cyclopentadienyl)manganese molecules in double‐walled (5.5)@(10.10) carbon nanotubes depending on their concentration and temperature was studied using the methods of molecular dynamics, semi‐empirical quantum‐chemical parameterized model number 3 and Monte‐Carlo. The...

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Bibliographic Details
Published in:Materialwissenschaft und Werkstofftechnik 2016-03, Vol.47 (2-3), p.203-207
Main Authors: Mykhailenko, O. V., Prylutskyy, Y. I., Komarov, I. V., Strungar, A. V., Tsierkezos, N. G.
Format: Article
Language:English
Subjects:
association constant
Assoziationskonstante
Carbon
Carbon nanotubes
Constants
Doppelwandige Kohlenstoff-Nanoröhren
double-walled carbon nanotube
Extrusion
intercalate
Interkalat
Mangan
manganese
Molecular dynamics
Nanotechnology
Nanotubes
Quantenchemie
Quantum chemistry
Walls
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Summary:The positioning of tricarbonyl(cyclopentadienyl)manganese molecules in double‐walled (5.5)@(10.10) carbon nanotubes depending on their concentration and temperature was studied using the methods of molecular dynamics, semi‐empirical quantum‐chemical parameterized model number 3 and Monte‐Carlo. The molecules were found to form stable bonds with the carbon nanotubes walls, with a tendency between intercalate stability and the carbon nanotubes structure. A temperature increase (above ˜460 K) causes gradual bond ruining followed by extrusion of interwall intercalate. Further temperature increase up to 600–750 K is characterised with intercalate external surface desorption, stabilising the whole system and keeping the interwall intercalate only. Double‐walled carbon nanotubes UV‐spectra depending on the intercalate concentration and association constant of the “double‐walled carbon nanotubes‐intercalate” system were calculated. A combination of unique optical, electrical and magnetic behaviour of cyclopentadienyl complexes with their ability to form high‐stable intercalate with carbon nanotubes opens a prospect of their application in nanotechnology.
ISSN:0933-5137
1521-4052
DOI:10.1002/mawe.201600477