Magnus' Green Salt Revisited: Impact of Platinum–Platinum Interactions on Electronic Structure and Carrier Mobilities


  • We thank Prof. H. Grönbeck at Chalmers University of Technology, Sweden, for providing the platinum pseudopotential for use with the CPMD code and Dr. A. Schenning at Technical University of Eindhoven, the Netherlands, for supplying the dmoc side groups. Stimulating discussions with Prof. P. Smith at ETH Zürich and Dr. R. L. Martin at the Los Alamos National Laboratory, U.S.A., are also gratefully acknowledged. The work at Georgia Tech was partly supported by the National Science Foundation (CHE-0343421) and the Center for Organic Photonics and Electronics.


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Magnus' green salt is the prototype of a class of organic–inorganic hybrid semiconducting materials that combine attractive charge-transport properties and processability. By using density-functional-theory methods, the electronic structure of Magnus' green salt is investigated, in particular the nature of the interplatinum interactions (see figure). In conjunction with time-of-flight measurements of the carrier mobilities, key structure–property relationships for these materials are re-established.