ArticleLangmuir : the ACS journal of surfaces and colloids2025
First-Principles Dynamics of the Surface Fluorination of Diamond.
Article in Langmuir : the ACS journal of surfaces and colloids, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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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.
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