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

• Published in: Materialwissenschaft und Werkstofftechnik Vol. 47; no. 2-3; pp. 203 - 207
• Main Authors: Mykhailenko, O. V., Prylutskyy, Y. I., Komarov, I. V., Strungar, A. V., Tsierkezos, N. G.
• Format: Journal Article
• Language: English
• Published: Weinheim WILEY-VCH Verlag 01.03.2016; WILEY‐VCH Verlag; Wiley Subscription Services, Inc
• 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
• ISSN: 0933-5137; 1521-4052
• DOI: 10.1002/mawe.201600477

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.