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The average behaviour of the nuclear binding energy can be understood with the model of a charged liquid drop.
If the interaction of an electron with polar optical phonons is strong, the polaron binding energy can be determined with the use of adiabatic approximation.
The reason why the chemical shifts towards higher binding energy can be explained by the theory of bond shift compensation scheme between TiF x and the etched BaTiO3 film [24].
In HF picture, the X+ binding energy can be roughly estimated to vary between 4 and 6 meV; XX binding energies are also positive and reached up to 4 meV, while only X- is bound with bounding energy ≈−3 meV.
Similar to the Au NPs on TiO2, the negative shift in binding energy can be ascribed to electron transfer from the n-type TiO2 support to the Pd NPs.
However, in the FMO calculation, as all the PIEs between fragments are calculated by default, the ligand binding energy can be conveniently estimated by simply taking the sum of all the PIEs between the ligand and receptor fragments.
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Other important energetic characteristics of clusters, e.g. monomer or dimer binding energies, can be easily obtained from these analytical expressions and can be used in rate theory or object kinetic Monte Carlo simulations of nanocluster evolution.
In the N1s spectrum, several binding energies can be separated.
These binding energies can be attributed to the MoS2 crystal as previously reported [24, 36].
Such binding energies can be attributed both to the individual metal oxides [39] and to ZrTiO4 [42] 42].
Since ice is an insulator, the rapid decrease of the photoemission intensities of the Ni-related features and the shift of some states to higher binding energies can be explained by the formation of an insulating thin film of ice on top of the graphene/Ni(111) system.
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