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TU Berlin

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First-Principles Statistical Mechanics Studies of Doped Silicon Clusters: From Isolated Cages to Clusters in Complex Environments

The central theme for the second funding period is to move from the study of isolated, individual metal-doped Si clusters towards the properties of such clusters in a non-trivial environment, i.e., under the influence of other bonding partners (clusters, extended surfaces) that are more complex than the gas-phase adsorbates that were addressed in the first funding period. Specifically targeted within this theme will be the formation of aggregates as first step towards bulk cluster-assembled materials on the one hand (work package, WP 1), and the stabilization of doped Si cages at Si and graphene surfaces on the other hand (work package, WP 2). Both work packages thus generally target promising avenues to make the intriguing properties of metal-doped Si cages available in real materials. In terms of pushing the limits of first-principles materials modelling both work packages furthermore contain crucial methodological aspects. In WP 1 this concerns the extension of state-of-the-art configurational sampling to grand-canonical approaches that would allow to efficiently identify (thermodynamically) preferred cluster sizes.  In WP 2 these are staged strategies like pre-screenings at lower level of theory to make system sizes as large as those of clusters at extended surfaces accessible to predictive-quality unbiased global geometry optimization.

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