Layers and tubes of fluorographene C4F: Stability, structural and electronic properties from DFTB calculations

DFTB investigations of the electronic and magnetic properties of fluorographene with vacancies and with adsorbed chemical groups

“…The DFTB method has been used extensively in the modeling of carbon- and graphene-based materials. 31–33 The corresponding results were shown to be in good agreement with more sophisticated methods in the determination of equilibrium geometries, energies, and vibrational modes. 34–37 Based on the very encouraging development of the DFTB approach, we aim to investigate the influence of defects on the electronic structure and magnetic properties of CF.…”

“…32 Moreover, this method was previously applied for the simulation of various carbon-based materials, in reasonable agreement with experimental data and high-level theoretical methods. 31,43…”

Graphane -- material for hydrogen storage, breathers and kinks

“…In [137] authors model, with the use of the force field method, the dependence of mechanical conformations of graphene sheets, located on flat substrates, on the density of unilateral (one-side) attachment of hydrogen, fluorine or chlorine atoms to them. There are various derivatives of graphene (hexagonal monolayer of carbon atoms) [18], [19], [62] and [13], such as graphane CH and fluorographene CF (a monolayer of graphene, saturated on both sides with hydrogen or fluorine) [21], [27], [138] - [139], graphone C 2 H (graphene monolayer saturated with hydrogen on one side) [116], [114], [140] - [141], one-side fluorinated graphene C 4 F [142] and [143], chlorinated graphene C 4 Cl [144]. Valence attachment of an external atom to a graphene sheet leads to the local convexity of the sheet as result of the appearance of the sp 3 hybridization at the joining point [145] and [87].…”

Modeling of One-Side Surface Modifications of Graphene

“…Recently, intensive studies were performed of various derivatives of graphene (hexagonal monolayer of carbon atoms) [1][2][3][4], such as graphane CH and fluorographene CF (a monolayer of graphene, completely saturated on both sides with hydrogen and fluorine) [5][6][7], grafone C 2 H (graphene monolayer saturated with hydrogen on one side) [8][9][10], one-side fluorinated graphene C 4 F [11,12], chlorinated graphene C 4 Cl [13], and one-side graphenebased polymer carpets [14]. Valence attachment of an external atom to a graphene sheet leads to local convexity of the sheet as result of the appearance of the sp 3 hybridization at the joining point [15,16].…”