NetCharge 1. does not yield an H+ plus graphene (I would be surprised), rather it would more likely be graphene+1 plus H. Be careful here...
2015-06-03 14:44 GMT+02:00 James Lawlor <[email protected]>: > Hi, > > I'm trying to do calculate the binding energy of H+ with graphene, so this > involves finding the total energies of 3 systems - H+ isolated, graphene > isolated, and the combined system. > > My current method is to use "NetCharge 1.0" in the input files of the > isolated H+ and the combined systems, which should in theory remove an > electron from the system. The problem is this returns errors for the H+ as > the system is essentially a proton and I think this is causing SIESTA to > get confused. > > Could anyone suggest a possible solution, or perhaps a different method? > > Cheers, > > James > > -- > James Lawlor > Theory & Modelling Group > School of Physics > Trinity College Dublin, Ireland > -- Kind regards Nick
