Surface specificity and mechanistic pathway of de-fluorination of C₆₀F₄₈ on coinage metals

Abstract

Depending on the metal, C60F48 molecules lose all the fluorine atoms and transform to C60 at room temperature. Molecular dynamics simulations with ReaxFF reactive force field provide a detailed mechanistic picture of the surface-induced de-fluorination.

2D Missing Row Structure of Cuprous Fluoride on Cu(001)

“…Recently, the fluorinated fullerene molecules (C 60 F 18 and C 60 F 48 ) have been proposed as precursors for F-induced surface structures on Cu(001). , When adsorbed at room temperature in submonolayer coverage, fluorinated fullerene molecules (FFM) form self-assembled 2D islands. Under the thermal effect, the FFM gradually lose their fluorine atoms on a time scale of hours until bare C 60 is reached. ,, After detachment from the FFM, the fluorine atoms diffuse on the surface region not covered by fullerenes and form F/Cu surface superstructures. The maximum amount of adsorbed fluorine on the surface is determined by the coverage and composition of the FFM precursor (C 60 F 18 or C 60 F 48 ).…”

“…Under the thermal effect, the FFM gradually lose their fluorine atoms on a time scale of hours until bare C 60 is reached. 14,16,17 After detachment from the FFM, the fluorine atoms diffuse on the surface region not covered by fullerenes and form F/Cu surface superstructures. The maximum amount of adsorbed fluorine on the surface is determined by the coverage and composition of the FFM precursor (C 60 F 18 or C 60 F 48 ).…”

Molecular Dynamics Simulation as a Tool for Studying the Solvent in the Dye/TiO2 Interaction in Natural Dye Sensitized Solar Cells

“…This can be initially approached from a theoretical perspective using ab initio simulations [10], where molecular properties can be described using quantum mechanical (QM) methods. However, the high computational costs associated with QM limit its use to simulations with a relatively small number of atoms [2], [3].…”