Theoretical study in the chemisorption of alkali atoms on the graphene sheet

Abstract EN

We use Newns-Anderson model to study the chemisorption of alkali atoms (Na and K) on perfect graphene.

The self-consistent solutions for alkali atoms occupation levels show that the physical solution (for K atom) is nonmagnetic for all normal distance values from the graphene sheet, while for Na atom, it is nonmagnetic at small distance and magnetic for relatively large distance .

Accordingly, the type of magnetization determines the dominant part of the chemisorption energy on the adatom.

The ionic part of the chemisorption energy is the dominant one at graphene sheet, which gives the obvious description to the type of alkali bonding formed with the graphene.