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Predicting cluster assembled materials

Research Project
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01.04.2014
 - 30.04.2016

The number of possible materials which can be assembled out of cluster based superatoms is much larger than the number of materials whose building blocks are ordinary atoms. It is most likely that such new materials will be highly useful for numerous technological application such as hydrogen storage. The relatively small number of cluster assembled materials known at present has in most cases been found by human intuition together with trial and error based experiments. Given the recent progress in theoretical structure prediction methods it should now be possible to search for such materials in a systematic way by computer simulations. By an extensive screening of a very large number of structural ground states of neutral and ionized clusters of various compositions we will in a first step identify superatoms. i.e. suitable structural building blocks for cluster assembled materials. In a second step we will then explore what kind of materials can be constructed out of these building blocks. To obtain highly reliable predictions, all this work will be done using highly accurate density functional theory.

Funding

Predicting cluster assembled materials

SNF Projekt (GrantsTool), 04.2014-04.2016 (25)
PI : Goedecker, Stefan.

Members (4)

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Stefan Goedecker

Principal Investigator
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Deb Sankar De

Project Member
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Jose Abdenago Flores Livas

Project Member
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Michael Sicher

Project Member