Thermodynamic Complexing of Monocyclopentadienylferrum (II) Intercalates with Double-Walled Carbon Nanotubes
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- 作者：О. V. Мykhailenko ; Yu I. Prylutskyy ; І. V. Кomarov…
- 刊名：Nanoscale Research Letters
- 出版年：2016
- 出版时间：December 2016
- 年：2016
- 卷：11
- 期：1
- 全文大小：644 KB
- 刊物主题：Nanotechnology; Nanotechnology and Microengineering; Nanoscale Science and Technology; Nanochemistry; Molecular Medicine;
- 出版者：Springer US
- ISSN：1556-276X
文摘
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.