Thermodynamic Complexing of Monocyclopentadienylferrum (II) Intercalates with Double-Walled Carbon Nanotubes

Abstract

By employing the methods of molecular mechanics, semi-empirical quantum-chemical РМ3 and Monte-Carlo, the positioning of monocyclopentadienylferrum (II) molecules in double-walled (5,5)@(10,10) carbon nanotubes (CNT) depending on their concentration and temperature has been studied. The molecules have been found out to form stable bonds with CNT walls, with a tendency between intercalate stability and the CNT structure. The temperature growth (over ~500 K) causes gradual bond ruining followed by extrusion of interwall intercalate. Further temperature increase up to 600–700 K is characterised with intercalate external surface desorption, stabilising the whole system and keeping the interwall intercalate only. The CNT’s UV-spectrum (5,5)@(10,10) depending on the intercalate concentration and association constant of the “double-walled CNT–intercalate” system have been calculated. A combination of unique optical, electrical and magnetic behaviour of cyclopentadienyl complexes with their ability to form high-stable intercalate with CNT opens a prospect of their applying in nanotechnology.

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

“…The initial structure was a (5,5)@(10,10) DWCNT having 270 carbon atoms. Intercalation of this DWCNT assumes placing the intercalant inside the (5.5) CNT and into the intertubular space [13].…”

“…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].…”

Structure and Thermal Stability of Co- and Fe - Intercalated Double Silicene Layers

“…As stated above, our goal was to study the system of two silicene planes, with Co or Fe atoms intercalated between them. Of particular interest are the positions of the metal atoms that are relative to each other and the silicon atoms’ mutual positioning of the silicene planes in the presence of the metal intercalates (with or without keeping the AB… order of silicon atoms between the planes), as well as the stability of the system upon thermal treatment [ 11 , 12 ].…”

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.…”