Chemical Physics Letters, Vol.564, 69-72, 2013
Spontaneous symmetry breaking and strong deformations in metal adsorbed graphene sheets
We study the adsorption of Li to graphene flakes simulated as aromatic molecules. Surprisingly the out of plane deformation is much stronger for the double adsorption from both sides to the same ring than for a single adsorption, although a symmetric solution seems possible. We thus have an interesting case of spontaneous symmetry breaking. While we cannot rule out a Jahn Teller deformation with certainty, this explanation seems unlikely and other options are discussed. We find a similar behavior for boron-nitrogen sheets, and also for other light alkalines as adsorbants. (C) 2013 Elsevier B. V. All rights reserved.