- #1
arrektor
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When density functional theory is used to simulate a molecule adsorbed on a surface, it turns out that due to their interaction, a fraction of an electron is transferred from the surface to the molecule or vice versa.
These interactions are normally categorised in interactions involving covalent bond formation (also termed as chemisorption), or charge-transfer complexes (also termed as physisorption).
The situation where the charge transfer is integer,i.e., the molecule is in an anionic or cationic state doesn't normally exist.
I was wondering what is the physical meaning of this and how one could determine by the nature of these interactions whether there is a chemical bond being formed or whether it is just physisorption of the molecule on the surface?
These interactions are normally categorised in interactions involving covalent bond formation (also termed as chemisorption), or charge-transfer complexes (also termed as physisorption).
The situation where the charge transfer is integer,i.e., the molecule is in an anionic or cationic state doesn't normally exist.
I was wondering what is the physical meaning of this and how one could determine by the nature of these interactions whether there is a chemical bond being formed or whether it is just physisorption of the molecule on the surface?