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.(adsbygoogle = window.adsbygoogle || []).push({});

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?

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# Density functional theory and partial charge transfer

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