First-Principles Dynamics of the Surface Fluorination of Diamond
Year: 2025
Type: article
Abstract: We present first-principles dynamic simulations of molecular fluorine dissociatively adsorbing on clean C{001} and identify a range of possible outcomes depending upon the interplay of impact site, molecular orientation, and surface temperature. These include adsorption of a single fluorine atom with desorption of the other, in which case both the surface and the isolated atom gain radical character. In most scenarios, however, both fluorine atoms adsorb, either at opposite ends of a single surface dimer or on two such dimers. In the former situation the reaction end-point is closed-shell in nature, whereas in the latter the surface acquires singlet diradical character.
Source: Langmuir
Authors: Henry Thake, Stephen J. Jenkins
Institution: University of Cambridge
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $4,500
OpenAlex ID: W4411406797