Fluorination of carbon nanotubes within the molecular cluster method

Syntheses and properties of fluorinated carbon materials

“…There have been recently several reports on sidewall functionalization of SWCNTs by fluorination [34,35,[53][54][55]. This subject is of great interest for a wide variety of sidewall chemical functionalizations.…”

Advances in tailoring the electronic properties of single-walled carbon nanotubes

“…The fluorination process of nanotubes was studied in detail by X-ray photoelectron spectroscopy [145][146][147][148][149], X-ray absorption spectroscopy [146,150], 52 transmission electron microscopy [138], scanning tunnel microscopy [151] and theoretical calculations [152][153][154][155][156][157][158][159]. It was demonstrated that the fluorination of SWCNTs led to sp 3 rehybridization of carbon atoms and turned metallic and semiconducting SWCNTs into insulators [110].…”

Periodic vs. molecular cluster approaches to resolving glass structure and properties: Anorthite a case study

“…36 More recently, the embedded clusters based on full quantum descriptors have dramatically raised the accuracy of such EC-MC models in the characterisation of materials at reasonable computational costs. 37 In particular, ab initio and density functional theory (DFT) methods employed to EC-MC models have been successful in reproducing bonding properties, 38 describing surface adsorption, [39][40][41][42] diffusion, 43 as well as heterogeneous catalysis by transition metals 44,45 and zeolites. [46][47][48][49][50][51][52][53] The EC-MC method has also been successesful in describing graphene functionalisation 54 and the electronic structures of semiconductors.…”