Reducing properties of superalkalis on pyridinic graphene surfaces: a computational study
The hyperlithiated species Lik+1Fk (k=1, 2, 3, and 4) have been studied by quantum mechanical (QM) methods. Different structures have been localized for each molecule by the CBS-QB3 composite method: all the isomers show superalkali properties and strong tendency to donate an electron to carbon dioxide forming stable Lik+1Fk … CO2 complexes. With the aim to find molecular systems able to stabilize superalkalis, geometries of complexes between superalkalis and pyridine and superalkalis and graphene surfaces doped with a pyridinic vacancy were calculated.