František Karlický

TL;DR: Adsorption enthalpies obtained from ab initio molecular dynamics employing non-local optB88-vdW functional were in excellent agreement with the experimental data, indicating that the functional can cover physical phenomena behind adsorption of organic molecules on graphene sufficiently well.

TL;DR: Comparative quantum-mechanical calculations reveal that graphene fluoride is the most thermodynamically stable of five studied hypothetical graphene derivatives; graphane, graphene fluoride, bromide, chloride, and iodide.

TL;DR: Structural properties, syntheses, chemistry, stabilities, and electronic properties of fluorographene and other partially fluorinated, chlorinated, and brominated graphenes are discussed and patterned halogenation is presented as an interesting approach for generating materials with applications in the field of graphene-based electronic devices.

TL;DR: This perspective briefly describes the available theoretical methods and models for simulating graphene functionalization based on quantum and classical mechanics and provides numerous examples showing how computational methods have provided new insights into the physical and chemical features of complex systems including graphene and graphene derivatives.

TL;DR: The band structures of three graphene derivatives were analyzed at three levels of many-body GW theory (G0W0, GW0, and GW) constructed over GGA and screened hybrid HSE06 orbitals and point defects lowered band gaps and absorption energies.