“Guest‐host” intercalate of double‐walled carbon nanotube with tricarbonyl (cyclopentadienyl)manganese

Abstract

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.

Host-guest complexing of double-walled carbon nanotube with metallocenes

“…To calculate the association constant of the "DWCNT-intercalate" complex formed, there has been employed the modified Benes-Hilderbrand method [17] that accounts the data on maximum DWCNT absorption values at various intercalate concentrations in the UV-spectra.…”

“…On the other hand, unique optical, electrical and magnetic, and also biological behaviour of cyclopentadienyl complexes [13,[17][18][19][20][21] stimulate creation on their base of intercalates with multiwalled CNT (MWCNT), since the capability of these complexes to coordinate with MWCNT [6,10,[19][20][21] allows to obtain new materials as effective elements for photo-and magnetosensitive devices, drug delivery, imaging and therapy, as well to use these materials as an antidetonant in motor and aviation fuels.…”

Peculiarities of «host–guest» complexation between double-walled carbon nanotubes and bis(cyclopentadienyl)nickel

“…З іншого боку, унікальні оптичні, електричні та магнітні властивості циклопентадієнільних комплексів перехідних металів [13,[17][18][19][20] стимулюють створення на їх основі інтеркалятів з багатошаровими карбоновими нанотрубками (БКНТ), оскільки їхня здатність координуватися з d-металами, а останніх -з БКНТ [6,10,19,20] відкриває можливість одержання нових матеріалів як ефективних елементів для фото-та магніточутливих пристроїв.…”

A Molecular Container for Anti-Aromatic System Based on Double-Walled Carbon Nanotube: in Silico Study

“…On the other hand, unique optical, electrical and magnetic behaviour of multi-walled CNTs can be enhanced and diversified in case of synthesizing the complexes with other compounds what will expand opportunities of obtaining new materials as effective elements for photo-and magnetosensitive devices [9][10][11][12][13].…”