Theoretical Study of Interaction Between Methanol and Metal Encapsulated Single Walled Carbon Nanotubes

Interaction of methanol (MeOH) with the outer (exohedral) and inner (endohedral) sides of (10, 0) single walled carbon nanotube (SWCNT) and transition metal (Ni, Pd) encapsulated SWCNT were investigated using density functional theory (DFT). MeOH was inserted to the nanotube from both –CH 3 and –OH...

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Veröffentlicht in:	Journal of inorganic and organometallic polymers and materials 2019-03, Vol.29 (2), p.465-476
Hauptverfasser:	Kalantari Fotooh, Forough, Askari Baghemiyani, Tayebeh
Format:	Artikel
Sprache:	eng
Schlagworte:	Adsorption Chemistry Chemistry and Materials Science Comparative studies Density functional theory Encapsulation Inorganic Chemistry Magnetic properties Methanol Nickel Organic Chemistry Palladium Polymer Sciences Single wall carbon nanotubes Transition metals
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