Using DFT, I have a graphene system with Nitrogen doping. It is well known that the nitrogen covalent bonds with 3 sp2 hybridized carbon atoms. When placing this system on top of an Silica which contains Si surface atoms having sp3 hybridization (Si has one free electron), the Nitrogen creates a covalent bond with Si.
My question is, what happens to the lone pairs in nitrogen ? How can it bind with the electron in Si even though it has lone pairs.
I think this is a question about how to explain your DFT results in terms of simple chemical models.
And on that point I would suggest investigating dative bonds (basically covalent bonds with both the electrons coming from one atom).
Thank you for your Response Robert Lawrence
I looked at this bonding type but here the Si contains a free electron so both atoms are contributing to the covalent bonding.
In some instances DFT models represent a view of what happens in simple chemical bonds and I was wondering if my case can be explained.
No, nitrogen in graphene cannot form covalent bonds through one of its lone pairs. Nitrogen atoms in graphene are typically incorporated as nitrogen doping and form pyridinic nitrogen, which only has one N-C bond, rather than covalent bonds.
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