Physics – Condensed Matter – Materials Science
Scientific paper
2010-02-03
Physics
Condensed Matter
Materials Science
11 pages, 8 figures, to be published in PRB
Scientific paper
Chemical adsorption of atomic hydrogen on a negatively charged single layer graphene sheet has been analyzed with ab-initio Density Functional Theory calculations. We have simulated both finite clusters and infinite periodic systems to investigate the effect of different ingredients of the theory, e.g. exchange and correlation potentials, basis sets, etc. Hydrogen's electron affinity dominates the energetic balance in the charged systems and the extra electron is predominantly attracted to a region nearby the chemisorbed atom. The main consequences are: (i) the cancellation of the unpaired spin resulting in a singlet ground-state, and (ii) a stronger interaction between hydrogen and the graphene sheet.
de Andres Pedro L.
Verges Jose A.
No associations
LandOfFree
Trapping of electrons near chemisorbed hydrogen on graphene does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with Trapping of electrons near chemisorbed hydrogen on graphene, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Trapping of electrons near chemisorbed hydrogen on graphene will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-602349