On Tue, 2012-04-10 at 21:17 +0000, Janet Wong wrote:
> as a starting point I tried to calculate the adsorption energy > of hydrogen on boron doped graphene. if you ever publish a paper on this, please list me as undesired referee: I am fed up of receiving papers dealing with adsorption of something on graphene > However, I am unable to obtain values close to those that were > stated in papers with similar DFT calculations. you should compare results: E[graphene+H2]-E[graphene]-E[H2], obtained with the same cell, same cutoff, same k-points. P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
