Ab initio calculations of Fluorine dimers and trimers on graphene

Datum: 21 juni 2017

Locatie: Campus Groenenborger, Building U, room U.241 - Groenenborgerlaan 171 - 2020 Antwerpen (route: UAntwerpen, Campus Groenenborger)

Tijdstip: 16 - 17 uur

Organisatie / co-organisatie: Condensed Matter Theory group

Korte beschrijving: Condensed Matter Theory seminar presented by Jagger Rivera-Julio

Abstract
First-principles calculations of the absorption and diffusion of small Fluorine clusters on graphene were performed by using Density Functional Theory (DFT). Several different absorption con gurations of fluorine dimers were considered on one side of the graphene sheet (cis-clusters) or at both sides (trans-clusters). The energetically most favorable absorption con figuration for cis-clusters corresponds to the para con figuration, while for trans-clusters, the most favorable is the ortho con guration. The energy barriers for the diffusion of Fluorine atoms were also calculated.

 

 



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