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Any scheme to divide a charge distribution over subsystems has an element of arbitrariness. Consequently the absolute numbers obtained for (partial) charges differ from scheme to scheme. The relative numbers obtained for different, but similar, systems, however, give a good indication of the trend. The scheme we use here follows naturally from the charge-density difference
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Any scheme to divide a charge distribution over subsystems has an element of arbitrariness. Consequently the absolute numbers obtained for (partial) charges differ from scheme to scheme. The relative numbers obtained for different, but similar, systems, however, give a good indication of the trend. The scheme we use here follows naturally from the charge-density difference.
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In the integer charge-transfer (ICT) model, N is restricted to an integer (Refs.). In that case one needs to invoke a mixture of charged and uncharged molecules to interpret work-function pinning, Ref., which may lead to a nonuniformly charged organic layer. The ICT model is developed for organic layers that are separated from the metal by a tunnel barrier. In the cases discussed in this paper, the organic layer is in close contact with the metal and partial occupations can be achieved by hybridization of the molecular and the metal states
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In the integer charge-transfer (ICT) model, N is restricted to an integer (Refs.). In that case one needs to invoke a mixture of charged and uncharged molecules to interpret work-function pinning, Ref., which may lead to a nonuniformly charged organic layer. The ICT model is developed for organic layers that are separated from the metal by a tunnel barrier. In the cases discussed in this paper, the organic layer is in close contact with the metal and partial occupations can be achieved by hybridization of the molecular and the metal states.
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